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Supplementary Material for:
High-throughput screening of sulfide thermoelectric materials using electron
transport calculation with OpenMX and BoltzTraP
Masanobu Miyata1*, Taisuke Ozaki2, Tsunehiro Takeuchi3, Shunsuke Nishino3, Manabu
Inukai3, and Mikio Koyano1
1 School of Materials Science, Japan Advanced Institute of Science and Technology,
Ishikawa 923-1292, Japan
2 Institute for Solid State Physics, The University of Tokyo, Chiba 277-8581, Japan
3 Toyota Technological Institute, Nagoya 468-8511, Japan
*e-mail: [email protected]
Benchmark calculation of the OpenMX and BoltzTraP using an interface program
We programmed the interface program for directly connecting the OpenMX to
BoltzTraP using a shell script program. The interface program converts the output file of
E-k relation with OpenMX to the input file of BoltzTraP. The interface program is
applicable to various calculation conditions such as spin polarization, non-collinear DFT
including spin-orbit coupling, and so on.
We performed benchmark calculation of the transport properties of the non-doped Si
[1] and the conventional half-Heusler compounds ZrCoM (M = As, Sb, Bi) [2]. For all
calculations in OpenMX, the exchange correlation potential is GGA-PBE. The energy
cutoff at 500 Ry in the numerical integrations to obtain the E – k dispersion relation. The
condition of pseudo-atomic orbital basis functions and k-grid which is number of a grid
in k space is shown in Table SI. We used the experimental atomic coordination and lattice
parameter. For the transport calculation in BoltzTraP, we set the Fourier expansion factor
of 10.
As comparative calculation results, we used first-principles band calculations to obtain
information related to the electronic structure using a distributed package program,
WIEN2K, which is equipped with the full potential linearized augmented planewave
(FLAPW) method. The electron correlation was considered using GGA-PBE. For the
transport calculation in BoltzTraP, we set the Fourier expansion factor of 5.
The chemical potential µ dependence of relative electrical conductivity στel-1,
thermopower S, and relative power factor S2στel-1 for the half-Heusler compounds ZrCoM
(M = As, Sb, Bi) are shown in Fig. S1. The µ dependence of relative electrical
conductivity στel-1 and thermopower S of non-doped Si are presented in Fig. S2. All
transport properties calculated from OpenMX+BoltzTraP show good agreement with that
of WIEN2K+BoltzTraP.
Figures
Fig. S1 Chemical potential µ dependence of relative electrical conductivity στel-1,
thermopower S, and relative power factor S2στel-1 for the half-Heusler
compounds ZrCoM (M = As, Sb, Bi).
Fig. S2 Chemical potential µ dependence of relative electrical conductivity στel-1 and
thermopower S of non-doped Si.
Tables
Material Pseudo-atomic orbital basis functions k-grid Reference
Non-doped Si Si7.0-s3p3d2f1 28×28×28 [1]
ZrCoAs
Co6.0S-s3p4d3f2
Zr7.0-s3p3d3f1
As7.0-s4p4d3f2
26×26×26 [2]
ZrCoSb
Co6.0S-s3p4d3f2
Zr7.0-s3p3d3f1
Sb7.0-s4p4d3f2
25×25×25 [2]
ZrCoBi
Co6.0S-s3p4d3f2
Zr7.0-s3p3d3f1
Bi8.0-s4p4d3f2
24×24×24 [2]
Table SⅠ Condition of pseudo-atomic orbital basis functions and k-grid for non-doped Si,
and the half-Heusler compounds ZrCoM (M = As, Sb, Bi).
Zr_PS3_2_mp-8203
Psite_Tadope_Ti_PS3_2_mp-13666
ZrSiS_mp-3938
ZrP2S7_mp-31014
Nbsite_Cudope_NbSnS2_mp-9586
Mnsite_Sdope_Mn_GaS2_2_mp-20025
Alsite_Sidope_Al5CuS8_mvc-16094
Snsite_Zrdope_Sn_PS3_2_mp-36381
Zn2GeS4_mp-675748
Cosite_Sndope_Ga2CoS4_mp-4152
SnGeS3_mp-5045
Znsite_Gedope_Zn2GeS4_mp-675748
Alsite_Tadope_AlPS4_mp-27462
Gesite_Sdope_Zn2GeS4_mp-675748
Alsite_Sidope_Al5CuS8_mp-35267
Zrsite_Sidope_Zr_PS3_2_mp-8203
NbCu3S4_mp-5621
Zn2_PS3_3_mp-27656
Cosite_Sdope_Ga2CoS4_mp-4152
AlPS4_mp-27462
Znsite_Sndope_Zn2GeS4_mp-675748
Psite_Gadope_Ti_PS3_2_mp-13666
Mnsite_Zndope_Mn_GaS2_2_mp-20025
Znsite_Sidope_Zn2GeS4_mp-675748
Cosite_Zrdope_Ga2CoS4_mp-4152
Zn_GaS2_2_mp-34467
Cusite_Tadope_GaCuS2_mp-5238
Crsite_Tidope_CrPS4_mp-542096
Zn3_PS4_2_mp-30311
Zn_GaS2_2_mp-5350
Alsite_Gadope_AlPS4_mp-27462
Crsite_Cudope_CrPS4_mp-542096
Mnsite_Nbdope_MnPS3_mp-8613
Tisite_Tadope_Ti2CuS4_mp-3951
Gesite_Sidope_Zn2GeS4_mp-675748
Gasite_Aldope_Ga2Sn2S5_mp-14280
Snsite_Wdope_NbSnS2_mp-9586
Ga2Sn2S5_mp-14280
Nisite_Nbdope_Ti3NiS6_mp-13994
Psite_Nbdope_Ti_PS3_2_mp-13666
Psite_Aldope_Sn_PS3_2_mp-36381
Cusite_Gedope_Ti2CuS4_mp-3951
Tisite_Zndope_Ti_PS3_2_mp-13666
Nisite_Tadope_Ni3_SnS_2_mp-5528
Tisite_Sndope_Ti_PS3_2_mp-13666
Snsite_Zndope_Ga2Sn2S5_mp-14280
Snsite_Sidope_Sn_PS3_2_mp-36381
Snsite_Gedope_Ga2Sn2S5_mp-14280
Fesite_Codope_Ta9_FeS3_2_mp-3652
AlCuS2_mp-4979
Tisite_Gedope_Ti3NiS6_mp-13994
Mnsite_Sndope_Mn_GaS2_2_mp-20025
Gesite_Zrdope_Zn2GeS4_mp-675748
CuBS2_mp-12954
Znsite_Zrdope_Zn2GeS4_mp-675748
Tisite_Fedope_Ti_PS3_2_mp-13666
Psite_Tadope_AlPS4_mp-27462
Gesite_Tidope_Zn2GeS4_mp-675748
Crsite_Sdope_Nb4CrS8_mp-5306
Mnsite_Pdope_MnPS3_mp-8613
Tisite_Zrdope_Ti3NiS6_mp-13994
Cusite_Gadope_Ti_CuS_4_mp-29091
Psite_Aldope_Ti_PS3_2_mp-13666
Alsite_Pdope_AlPS4_mp-27462
Ssite_Aldope_Sn_PS3_2_mp-36381
Cusite_Nbdope_GaCuS2_mp-5238
Znsite_Aldope_Zn2GeS4_mp-675748
Gasite_Codope_Mn_GaS2_2_mp-20025
Cusite_Modope_Ti_CuS_4_mp-29091
Psite_Vdope_CrPS4_mp-542096
Nisite_Wdope_Ti3NiS6_mp-13994
Gesite_Sndope_Zn2GeS4_mp-675748
Gasite_Sidope_GaCuS2_mp-5238
Snsite_Sidope_Ga2Sn2S5_mp-14280
Tisite_Zrdope_Ti_PS3_2_mp-13666
Cusite_Crdope_GaCuS2_mp-5238
Nisite_Pdope_Ti3NiS6_mp-13993
Snsite_Sdope_Sn_PS3_2_mp-36381
Snsite_Sidope_SnGeS3_mp-5045
Mnsite_Tidope_Ta4MnS8_mp-3581
Znsite_Tidope_Zn2GeS4_mp-675748
Cosite_Zndope_Ga2CoS4_mp-4152
Mnsite_Tadope_Mn_GaS2_2_mp-20025
Nb_PS4_2_mp-28130
Cosite_Wdope_Co2NiS4_mp-22658
Fesite_Tidope_Ta9_FeS3_2_mp-3652
Gasite_Gedope_Mn_GaS2_2_mp-20025
Cusite_Crdope_Ti_CuS_4_mp-29091
Nisite_Vdope_Ni3_SnS_2_mp-5528
Snsite_Tidope_Sn_PS3_2_mp-36381
Tisite_Vdope_Ti2CuS4_mp-3951
Tisite_Pdope_Ti3NiS6_mp-13993
Ta9_NiS3_2_mp-3824
Snsite_Sdope_Ga2Sn2S5_mp-14280
V2NiS4_mp-4909
Ti_PS3_2_mp-13666
Cusite_Nbdope_Cu3PS4_mp-3934
Znsite_Gadope_Zn2GeS4_mp-675748
Alsite_Gedope_Al5CuS8_mvc-16094
Fesite_Gedope_Ta4FeS8_mp-554416
Snsite_Sidope_ZrSnS3_mp-17324
Psite_Fedope_Cu3PS4_mp-3934
Tisite_Gedope_Ti_PS3_2_mp-13666
Snsite_Pdope_SnGeS3_mp-5045
Crsite_Zrdope_CrPS4_mp-542096
Nisite_Cudope_Co2NiS4_mp-22658
Alsite_Gedope_Al5CuS8_mp-35267
Nisite_Tadope_Ti3NiS6_mp-13994
Cusite_Aldope_Cu3PS4_mp-3934
Gesite_Tadope_Zn2GeS4_mp-675748
Psite_Cudope_Ti_PS3_2_mp-13666
Gesite_Fedope_Zn2GeS4_mp-675748
Cosite_Gedope_Ga2CoS4_mp-4152
Mnsite_Gedope_Mn_GaS2_2_mp-20025
Nb_PS4_2_mp-559923
Mnsite_Nbdope_Mn_GaS2_2_mp-20025
Psite_Codope_Cu3PS4_mp-3934
Fesite_Sndope_Ta9_FeS3_2_mp-3652
Nisite_Sdope_Ti3NiS6_mp-13994
Znsite_Modope_Zn2GeS4_mp-675748
Gasite_Codope_GaCuS2_mp-5238
Ga2CoS4_mp-4152
Mnsite_Codope_Mn_GaS2_2_mp-20025
Nisite_Zndope_Ni3_SnS_2_mp-5528
Al5CuS8_mvc-16094
Al5CuS8_mp-35267
Gasite_Pdope_Ga2Sn2S5_mp-14280
Snsite_Tadope_Sn_PS3_2_mp-36381
Gasite_Nidope_Mn_GaS2_2_mp-20025
Psite_Vdope_Ti_PS3_2_mp-13666
Crsite_Vdope_CrPS4_mp-542096
Gasite_Zndope_Mn_GaS2_2_mp-20025
Sn_PS3_2_mp-36381
Psite_Cudope_Cu3PS4_mp-3934
Psite_Tadope_Cu3PS4_mp-3934
Nisite_Codope_Ti3NiS6_mp-13993
Psite_Mndope_CrPS4_mp-542096
Nisite_Zrdope_Ti3NiS6_mp-13994
Zrsite_Sidope_ZrSnS3_mp-17324
Nisite_Wdope_Ni3_SnS_2_mp-5528
Cusite_Aldope_GaCuS2_mp-5238
Crsite_Pdope_Nb4CrS8_mp-5306
Snsite_Vdope_NbSnS2_mp-9586
Tasite_Cudope_TaSnS2_mp-4538
Alsite_Codope_AlPS4_mp-27462
Mnsite_Modope_MnPS3_mp-8613
Nisite_Sidope_Ti3NiS6_mp-13994
Cusite_Tadope_Cu3PS4_mp-3934
Nbsite_Wdope_NbSnS2_mp-9586
Tasite_Aldope_Ta9_FeS3_2_mp-3652
Cusite_Sidope_Ti2CuS4_mp-3951
Mnsite_Sdope_MnPS3_mp-8613
Gasite_Aldope_GaCuS2_mp-5238
Nbsite_Aldope_Nb2PS10_mp-648932
Cu3PS4_mp-3934
Znsite_Crdope_Zn2GeS4_mp-675748
Nbsite_Vdope_NbSnS2_mp-9586
Psite_Mndope_Ti_PS3_2_mp-13666
Tasite_Sdope_Ta9_FeS3_2_mp-3652
Cosite_Sidope_Co2NiS4_mp-22658
Nisite_Modope_Ti3NiS6_mp-13994
Nisite_Zrdope_Ni3_SnS_2_mp-5528
Alsite_Sidope_AlPS4_mp-27462
Mnsite_Wdope_Ta4MnS8_mp-3581
Alsite_Sndope_Al5CuS8_mvc-16094
Fesite_Cudope_Ta4FeS8_mp-554416
Alsite_Sndope_Al5CuS8_mp-35267
Tisite_Vdope_Ti3NiS6_mp-13994
Fesite_Nidope_Ta9_FeS3_2_mp-3652
Alsite_Vdope_AlPS4_mp-27462
Cusite_Pdope_GaCuS2_mp-5238
Tasite_Pdope_Ta9_FeS3_2_mp-3652
ZrSnS3_mp-17324
Cosite_Pdope_Ga2CoS4_mp-4152
Nbsite_Zndope_Nb4CrS8_mp-5306
Gasite_Tadope_Mn_GaS2_2_mp-20025
Cosite_Gadope_Co2NiS4_mp-22658
Snsite_Cudope_NbSnS2_mp-9586
Tisite_Gedope_Ti3NiS6_mp-13993
Nisite_Modope_Ni3_SnS_2_mp-5528
Crsite_Zrdope_Nb4CrS8_mp-5306
Gasite_Wdope_Mn_GaS2_2_mp-20025
Gasite_Nbdope_GaCuS2_mp-5238
Nisite_Codope_Ti3NiS6_mp-13994
Cosite_Aldope_Co2NiS4_mp-22658
Psite_Wdope_Sn_PS3_2_mp-36381
Gasite_Vdope_GaCuS2_mp-5238
Gasite_Cudope_GaCuS2_mp-5238
Cosite_Gedope_Co2NiS4_mp-22658
Gasite_Mndope_GaCuS2_mp-5238
Psite_Nbdope_AlPS4_mp-27462
Nisite_Aldope_Ni3_SnS_2_mp-5528
Tisite_Modope_Ti3NiS6_mp-13994
Crsite_Nbdope_CrPS4_mp-542096
Gasite_Codope_Ga2CoS4_mp-4152
Psite_Sdope_CrPS4_mp-542096
Nisite_Fedope_Ti3NiS6_mp-13993
Fesite_Sdope_Ta9_FeS3_2_mp-3652
Nisite_Nbdope_Ni3_SnS_2_mp-5528
Snsite_Gedope_NbSnS2_mp-9586
Alsite_Pdope_Al5CuS8_mp-35267
Alsite_Nidope_Al5CuS8_mp-35267
Cusite_Sidope_Ti_CuS_4_mp-29091
Snsite_Pdope_Sn_PS3_2_mp-36381
Alsite_Pdope_Al5CuS8_mvc-16094
Snsite_Gedope_Sn_PS3_2_mp-36381
Snsite_Mndope_Sn_PS3_2_mp-36381
Mnsite_Zrdope_Ta4MnS8_mp-3581
Nbsite_Modope_NbSnS2_mp-9586
Alsite_Nbdope_AlPS4_mp-27462
Psite_Cudope_CrPS4_mp-542096
Alsite_Nidope_Al5CuS8_mvc-16094
Znsite_Tadope_Zn2GeS4_mp-675748
Cosite_Tidope_Ga2CoS4_mp-4152
Snsite_Aldope_NbSnS2_mp-9586
Zrsite_Sndope_ZrSnS3_mp-17324
Gasite_Aldope_Ga2CoS4_mp-4152
Snsite_Codope_NbSnS2_mp-9586
Psite_Sdope_Sn_PS3_2_mp-36381
Snsite_Gedope_ZrSnS3_mp-17324
Nisite_Fedope_Ti3NiS6_mp-13994
Gasite_Pdope_GaCuS2_mp-5238
Nisite_Crdope_Ti3NiS6_mp-13994
Tisite_Sidope_Ti3NiS6_mp-13993
Cosite_Sndope_Co2NiS4_mp-22658
Mnsite_Tidope_Mn_GaS2_2_mp-20025
Tisite_Tadope_Ti3NiS6_mp-13994
Gasite_Cudope_Mn_GaS2_2_mp-20025
Nisite_Sidope_Ti3NiS6_mp-13993
Gasite_Cudope_Ga2CoS4_mp-4152
Znsite_Wdope_Zn2GeS4_mp-675748
Zrsite_Tidope_Zr_PS3_2_mp-8203
Cusite_Codope_GaCuS2_mp-5238
Cusite_Pdope_Cu3PS4_mp-3934
Psite_Tidope_MnPS3_mp-8613
Cosite_Wdope_Ga2CoS4_mp-4152
Gasite_Crdope_Ga2CoS4_mp-4152
Tisite_Sdope_Ti3NiS6_mp-13993
Mnsite_Wdope_Mn_GaS2_2_mp-20025
Alsite_Sdope_Al5CuS8_mvc-16094
Psite_Mndope_Cu3PS4_mp-3934
Snsite_Zndope_ZrSnS3_mp-17324
Tasite_Crdope_Ta4MnS8_mp-3581
Gesite_Nbdope_Zn2GeS4_mp-675748
Psite_Cudope_Nb2PS10_mp-648932
Mn_GaS2_2_mp-20025
Cusite_Crdope_Cu3PS4_mp-3934
Cosite_Mndope_Ga2CoS4_mp-4152
Psite_Mndope_AlPS4_mp-27462
Cosite_Tidope_Co2NiS4_mp-22658
Nisite_Tidope_Ni3_SnS_2_mp-5528
Psite_Modope_MnPS3_mp-8613
Alsite_Tadope_Al5CuS8_mvc-16094
Gasite_Vdope_Mn_GaS2_2_mp-20025
Nisite_Pdope_Ti3NiS6_mp-13994
Fesite_Cudope_Ta9_FeS3_2_mp-3652
Psite_Sdope_AlPS4_mp-27462
Gasite_Mndope_Mn_GaS2_2_mp-20025
Alsite_Tadope_Al5CuS8_mp-35267
Znsite_Mndope_Zn2GeS4_mp-675748
Tasite_Pdope_Ta4MnS8_mp-3581
Nbsite_Aldope_NbSnS2_mp-9586
Gasite_Sndope_GaCuS2_mp-5238
Cosite_Nidope_Co2NiS4_mp-22658
Snsite_Pdope_Ga2Sn2S5_mp-14280
Psite_Nbdope_Cu3PS4_mp-3934
VCu3S4_mp-3762
Tisite_Sidope_Ti3NiS6_mp-13994
Zrsite_Gedope_ZrSnS3_mp-17324
Gasite_Modope_Mn_GaS2_2_mp-20025
Nisite_Crdope_Ti3NiS6_mp-13993
Zrsite_Wdope_ZrSnS3_mp-17324
Nbsite_Vdope_Mn_NbS2_3_mp-10199
Cosite_Zndope_Co2NiS4_mp-22658
Cusite_Mndope_Cu3PS4_mp-3934
Psite_Nbdope_Sn_PS3_2_mp-36381
Crsite_Vdope_Nb4CrS8_mp-5306
Snsite_Nidope_NbSnS2_mp-9586
Tisite_Zrdope_Ti3NiS6_mp-13993
Alsite_Crdope_Al5CuS8_mp-35267
Tisite_Nbdope_Ti3NiS6_mp-13994
Tisite_Wdope_Ti3NiS6_mp-13994
Snsite_Nbdope_Ga2Sn2S5_mp-14280
Crsite_Tadope_CrPS4_mp-542096
Cusite_Nidope_GaCuS2_mp-5238
Psite_Sdope_Ti_PS3_2_mp-13666
Znsite_Pdope_Zn2GeS4_mp-675748
Nisite_Modope_Ti3NiS6_mp-13993
Nisite_Tidope_Ti3NiS6_mp-13993
Psite_Crdope_Sn_PS3_2_mp-36381
Zrsite_Zndope_ZrSnS3_mp-17324
Crsite_Gedope_CrPS4_mp-542096
Nb3VS6_mp-15958
Nisite_Wdope_Ti3NiS6_mp-13993
Snsite_Sdope_NbSnS2_mp-9586
Cusite_Wdope_GaCuS2_mp-5238
Nisite_Tidope_Ti3NiS6_mp-13994
Snsite_Zndope_NbSnS2_mp-9586
Cusite_Sdope_GaCuS2_mp-5238
Gasite_Sdope_Mn_GaS2_2_mp-20025
Psite_Cudope_Nb_PS4_2_mp-28130
Gasite_Tadope_GaCuS2_mp-5238
Gasite_Tidope_Mn_GaS2_2_mp-20025
Nbsite_Wdope_Nb4CrS8_mp-5306
Tasite_Sdope_Ta4MnS8_mp-3581
Alsite_Crdope_Al5CuS8_mvc-16094
Fesite_Nbdope_Ta9_FeS3_2_mp-3652
Zrsite_Crdope_ZrSnS3_mp-17324
Psite_Nbdope_MnPS3_mp-8613
Crsite_Sdope_CrPS4_mp-542096
Fesite_Zndope_Ta4FeS8_mp-554416
Psite_Zndope_Cu3PS4_mp-3934
Nisite_Zrdope_Ti3NiS6_mp-13993
Fesite_Modope_Ta9_FeS3_2_mp-3652
ZrGeS_mp-4997
Psite_Zrdope_Sn_PS3_2_mp-36381
Nisite_Crdope_Ni3_SnS_2_mp-5528
Tisite_Nidope_Ti_PS3_2_mp-13666
Cusite_Sdope_Ti2CuS4_mp-3951
Cusite_Sdope_Cu3PS4_mp-3934
Mnsite_Cudope_Ta4MnS8_mp-3581
Alsite_Nbdope_Al5CuS8_mvc-16094
Fesite_Sidope_Ta9_FeS3_2_mp-3652
Cosite_Modope_Co2NiS4_mp-22658
Znsite_Codope_Zn2GeS4_mp-675748
Crsite_Fedope_Nb4CrS8_mp-5306
Nisite_Cudope_Ti3NiS6_mp-13994
Mn_NbS2_3_mp-10199
Tasite_Zndope_Ta4FeS8_mp-554416
Gasite_Nbdope_Mn_GaS2_2_mp-20025
Zrsite_Gadope_ZrSnS3_mp-17324
Tisite_Sndope_Ti3NiS6_mp-13993
Alsite_Nbdope_Al5CuS8_mp-35267
Cusite_Zrdope_GaCuS2_mp-5238
Crsite_Nbdope_Nb4CrS8_mp-5306
Nisite_Aldope_Ti3NiS6_mp-13993
Tasite_Modope_Ta4MnS8_mp-3581
Nbsite_Nidope_NbSnS2_mp-9586
Tasite_Gedope_Ta4MnS8_mp-3581
Nisite_Fedope_Co2NiS4_mp-22658
Gasite_Sidope_Ga2CoS4_mp-4152
Snsite_Nbdope_NbSnS2_mp-9586
Nisite_Sdope_Ni3_SnS_2_mp-5528
Gasite_Sdope_Ga2CoS4_mp-4152
Psite_Aldope_AlPS4_mp-27462
Gasite_Zrdope_GaCuS2_mp-5238
Cosite_Tadope_Co2NiS4_mp-22658
Cosite_Nbdope_Co2NiS4_mp-22658
Gasite_Gedope_Ga2Sn2S5_mp-14280
Nbsite_Sndope_NbSnS2_mp-9586
Psite_Nidope_Cu3PS4_mp-3934
Tasite_Cudope_Ta4MnS8_mp-3581
Tasite_Wdope_Ta9_FeS3_2_mp-3652
Cusite_Vdope_Ti2CuS4_mp-3951
Psite_Crdope_CrPS4_mp-542096
Tisite_Sdope_Ti3NiS6_mp-13994
Mnsite_Gadope_Mn_GaS2_2_mp-20025
Tisite_Cudope_Ti3NiS6_mp-13993
Nisite_Sndope_Ni3_SnS_2_mp-5528
Tisite_Sndope_Ti3NiS6_mp-13994
Crsite_Zndope_CrPS4_mp-542096
Nisite_Vdope_Ti3NiS6_mp-13994
Tasite_Nbdope_Ta4MnS8_mp-3581
Psite_Zndope_Ti_PS3_2_mp-13666
Fesite_Pdope_Ta9_FeS3_2_mp-3652
Tasite_Modope_Ta9_FeS3_2_mp-3652
Snsite_Pdope_NbSnS2_mp-9586
Zrsite_Codope_ZrSnS3_mp-17324
Tasite_Zndope_Ta9_FeS3_2_mp-3652
Snsite_Fedope_Sn_PS3_2_mp-36381
Cusite_Mndope_Ti_CuS_4_mp-29091
Tasite_Mndope_Ta4MnS8_mp-3581
Ta4MnS8_mp-3581
Nisite_Pdope_Ni3_SnS_2_mp-5528
Cosite_Gadope_Ga2CoS4_mp-4152
Tasite_Sndope_Ta4MnS8_mp-3581
Mn_NbS2_4_mp-3669
Nisite_Nbdope_Ti3NiS6_mp-13993
Nb3FeS6_mp-22613
Nisite_Mndope_Ti3NiS6_mp-13994
Tasite_Vdope_Ta4MnS8_mp-3581
Nisite_Vdope_Ti3NiS6_mp-13993
Cusite_Gadope_Ti2CuS4_mp-3951
Crsite_Tadope_Nb4CrS8_mp-5306
Snsite_Aldope_Ga2Sn2S5_mp-14280
Tisite_Crdope_Ti3NiS6_mp-13993
Tasite_Cudope_Ta4FeS8_mp-554416
Nisite_Mndope_Co2NiS4_mp-22658
Snsite_Zrdope_NbSnS2_mp-9586
Fesite_Crdope_Ta9_FeS3_2_mp-3652
Crsite_Mndope_CrPS4_mp-542096
Psite_Vdope_MnPS3_mp-8613
Mnsite_Tadope_Ta4MnS8_mp-3581
Alsite_Gadope_Al5CuS8_mp-35267
Alsite_Gadope_Al5CuS8_mvc-16094
Tasite_Wdope_Ta4MnS8_mp-3581
Psite_Codope_Ti_PS3_2_mp-13666
Gasite_Tadope_Ga2CoS4_mp-4152
Tisite_Nidope_Ti3NiS6_mp-13993
Snsite_Sidope_NbSnS2_mp-9586
Gasite_Vdope_Ga2Sn2S5_mp-14280
Nbsite_Gedope_NbSnS2_mp-9586
Cusite_Vdope_Ti_CuS_4_mp-29091
Gasite_Zrdope_Mn_GaS2_2_mp-20025
Gasite_Wdope_Ga2CoS4_mp-4152
Cusite_Gadope_Cu3PS4_mp-3934
Snsite_Tidope_NbSnS2_mp-9586
Cusite_Pdope_Ti2CuS4_mp-3951
Snsite_Modope_Sn_PS3_2_mp-36381
Nbsite_Sdope_NbSnS2_mp-9586
Tisite_Wdope_Ti3NiS6_mp-13993
Gasite_Nidope_GaCuS2_mp-5238
Snsite_Codope_Sn_PS3_2_mp-36381
Cusite_Gedope_Cu3PS4_mp-3934
Gasite_Pdope_Ga2CoS4_mp-4152
Nisite_Mndope_Ni3_SnS_2_mp-5528
Cusite_Fedope_GaCuS2_mp-5238
Psite_Nidope_Ti_PS3_2_mp-13666
Tisite_Nbdope_Ti3NiS6_mp-13993
Cusite_Modope_GaCuS2_mp-5238
Gesite_Codope_Zn2GeS4_mp-675748
Tisite_Vdope_Ti3NiS6_mp-13993
Psite_Nbdope_CrPS4_mp-542096
Crsite_Aldope_Nb4CrS8_mp-5306
Cusite_Aldope_Ti2CuS4_mp-3951
Cusite_Gedope_Ti_CuS_4_mp-29091
CrPS4_mp-542096
Gesite_Zndope_Zn2GeS4_mp-675748
Fesite_Gedope_Ta9_FeS3_2_mp-3652
Ssite_Pdope_Sn_PS3_2_mp-36381
Ti3NiS6_mp-13994
Snsite_Tadope_NbSnS2_mp-9586
Tisite_Wdope_Ti2CuS4_mp-3951
Crsite_Nidope_Nb4CrS8_mp-5306
GaCuS2_mp-5238
Alsite_Sndope_AlPS4_mp-27462
Nbsite_Vdope_Nb4CrS8_mp-5306
Cusite_Zndope_Ti2CuS4_mp-3951
Tisite_Modope_Ti_PS3_2_mp-13666
Cosite_Modope_Ga2CoS4_mp-4152
Cusite_Modope_Cu3PS4_mp-3934
Cosite_Aldope_Ga2CoS4_mp-4152
Mnsite_Aldope_Mn_GaS2_2_mp-20025
Mnsite_Modope_Mn_GaS2_2_mp-20025
Gasite_Crdope_Mn_GaS2_2_mp-20025
Tisite_Cudope_Ti3NiS6_mp-13994
Snsite_Zrdope_Ga2Sn2S5_mp-14280
Nisite_Zndope_Ti3NiS6_mp-13994
Tasite_Sidope_Ta9_FeS3_2_mp-3652
Tasite_Sndope_Ta9_FeS3_2_mp-3652
Cusite_Zndope_GaCuS2_mp-5238
Nisite_Gedope_Ti3NiS6_mp-13994
Gasite_Sdope_GaCuS2_mp-5238
Tasite_Gadope_Ta4MnS8_mp-3581
Mnsite_Gedope_MnPS3_mp-8613
Gasite_Gedope_Ga2CoS4_mp-4152
Gasite_Tidope_GaCuS2_mp-5238
Fesite_Mndope_Ta9_FeS3_2_mp-3652
Crsite_Gadope_Nb4CrS8_mp-5306
Cusite_Wdope_Cu3PS4_mp-3934
Nisite_Sdope_Ti3NiS6_mp-13993
Crsite_Tidope_Nb4CrS8_mp-5306
Tasite_Zndope_Ta4MnS8_mp-3581
Alsite_Vdope_Al5CuS8_mp-35267
Tisite_Modope_Ti3NiS6_mp-13993
Gesite_Pdope_Zn2GeS4_mp-675748
Tasite_Aldope_TaSnS2_mp-4538
Ti3NiS6_mp-13993
Alsite_Vdope_Al5CuS8_mvc-16094
NbSnS2_mp-9586
Nbsite_Zrdope_Nb4CrS8_mp-5306
Cosite_Cudope_Co2NiS4_mp-22658
Ta9_FeS3_2_mp-3652
Nbsite_Zndope_Mn_NbS2_3_mp-10199
Nisite_Tidope_Co2NiS4_mp-22658
Gasite_Sndope_Mn_GaS2_2_mp-20025
Nisite_Sndope_Ti3NiS6_mp-13993
Mnsite_Pdope_Ta4MnS8_mp-3581
Gesite_Wdope_Zn2GeS4_mp-675748
Nisite_Sndope_Ti3NiS6_mp-13994
Nbsite_Tidope_Nb4CrS8_mp-5306
Nisite_Gadope_Ti3NiS6_mp-13994
Tisite_Tadope_Ti3NiS6_mp-13993
Mnsite_Vdope_MnPS3_mp-8613
Nb4CrS8_mp-5306
Zrsite_Vdope_ZrSnS3_mp-17324
Tasite_Sidope_Ta4MnS8_mp-3581
Nisite_Gedope_Ti3NiS6_mp-13993
Co2NiS4_mp-22658
Cusite_Gedope_GaCuS2_mp-5238
Cusite_Pdope_Ti_CuS_4_mp-29091
Gesite_Nidope_Zn2GeS4_mp-675748
Cusite_Sndope_GaCuS2_mp-5238
Cusite_Sndope_Ti2CuS4_mp-3951
Mnsite_Sidope_MnPS3_mp-8613
Snsite_Gadope_Ga2Sn2S5_mp-14280
Gasite_Sndope_Ga2CoS4_mp-4152
Gasite_Gedope_GaCuS2_mp-5238
Nisite_Aldope_Ti3NiS6_mp-13994
Gasite_Vdope_Ga2CoS4_mp-4152
Gesite_Modope_Zn2GeS4_mp-675748
V4NiS8_mp-696867
Crsite_Gedope_Nb4CrS8_mp-5306
Snsite_Wdope_Sn_PS3_2_mp-36381
Alsite_Sdope_Al5CuS8_mp-35267
Tasite_Zrdope_Ta9_FeS3_2_mp-3652
Psite_Wdope_Ti_PS3_2_mp-13666
Gasite_Wdope_GaCuS2_mp-5238
Alsite_Mndope_AlPS4_mp-27462
Crsite_Mndope_Nb4CrS8_mp-5306
Tasite_Tidope_Ta9_FeS3_2_mp-3652
Psite_Mndope_Sn_PS3_2_mp-36381
Nisite_Crdope_Co2NiS4_mp-22658
Gesite_Vdope_Zn2GeS4_mp-675748
Gasite_Modope_Ga2CoS4_mp-4152
Cosite_Vdope_Ga2CoS4_mp-4152
Mnsite_Vdope_Mn_GaS2_2_mp-20025
Mnsite_Vdope_Ta4MnS8_mp-3581
Nbsite_Gadope_NbSnS2_mp-9586
Nbsite_Codope_NbSnS2_mp-9586
Psite_Wdope_AlPS4_mp-27462
Alsite_Cudope_Al5CuS8_mvc-16094
Crsite_Wdope_Nb4CrS8_mp-5306
Zrsite_Tidope_ZrSnS3_mp-17324
Nisite_Cudope_Ni3_SnS_2_mp-5528
Mnsite_Fedope_Mn_GaS2_2_mp-20025
Cosite_Fedope_Ga2CoS4_mp-4152
Psite_Vdope_Sn_PS3_2_mp-36381
Mnsite_Crdope_Mn_GaS2_2_mp-20025
Gasite_Nbdope_Ga2CoS4_mp-4152
Psite_Sidope_CrPS4_mp-542096
Cosite_Crdope_Ga2CoS4_mp-4152
Psite_Modope_Sn_PS3_2_mp-36381
Mnsite_Aldope_Ta4MnS8_mp-3581
Nisite_Gedope_Ni3_SnS_2_mp-5528
Tasite_Aldope_Ta4MnS8_mp-3581
Gasite_Mndope_Ga2CoS4_mp-4152
Crsite_Pdope_CrPS4_mp-542096
Nbsite_Zrdope_NbSnS2_mp-9586
Psite_Vdope_Cu3PS4_mp-3934
Cusite_Gadope_GaCuS2_mp-5238
Mnsite_Aldope_MnPS3_mp-8613
Nisite_Sdope_Co2NiS4_mp-22658
Psite_Zndope_CrPS4_mp-542096
Nisite_Zndope_Ti3NiS6_mp-13993
Tisite_Crdope_Ti2CuS4_mp-3951
Psite_Nidope_AlPS4_mp-27462
Tisite_Mndope_Ti_PS3_2_mp-13666
Cosite_Tadope_Ga2CoS4_mp-4152
Mnsite_Crdope_MnPS3_mp-8613
Tisite_Codope_Ti3NiS6_mp-13993
Tisite_Aldope_Ti3NiS6_mp-13993
Crsite_Aldope_CrPS4_mp-542096
Alsite_Cudope_Al5CuS8_mp-35267
Nisite_Gadope_Ni3_SnS_2_mp-5528
Nisite_Fedope_Ni3_SnS_2_mp-5528
Cusite_Sndope_Cu3PS4_mp-3934
Cosite_Pdope_Co2NiS4_mp-22658
Mnsite_Nbdope_Ta4MnS8_mp-3581
Cusite_Sidope_GaCuS2_mp-5238
Psite_Tadope_Sn_PS3_2_mp-36381
Nbsite_Zndope_NbSnS2_mp-9586
Alsite_Crdope_AlPS4_mp-27462
Tisite_Sidope_Ti2CuS4_mp-3951
Crsite_Modope_Nb4CrS8_mp-5306
Cusite_Wdope_Ti2CuS4_mp-3951
Psite_Modope_Ti_PS3_2_mp-13666
Gesite_Cudope_Zn2GeS4_mp-675748
Snsite_Aldope_SnGeS3_mp-5045
Nisite_Mndope_Ti3NiS6_mp-13993
Nbsite_Pdope_NbSnS2_mp-9586
Gasite_Nbdope_Ga2Sn2S5_mp-14280
Nisite_Tadope_Ti3NiS6_mp-13993
Mnsite_Modope_Ta4MnS8_mp-3581
Nisite_Sidope_Ni3_SnS_2_mp-5528
Psite_Cudope_AlPS4_mp-27462
Cosite_Zrdope_Co2NiS4_mp-22658
TaSnS2_mp-4538
Cosite_Nbdope_Ga2CoS4_mp-4152
Znsite_Vdope_Zn2GeS4_mp-675748
Mnsite_Cudope_MnPS3_mp-8613
Mnsite_Tadope_MnPS3_mp-8613
Fesite_Gadope_Ta4FeS8_mp-554416
Psite_Zndope_Sn_PS3_2_mp-36381
Nisite_Cudope_Ti3NiS6_mp-13993
Cusite_Tidope_GaCuS2_mp-5238
Mnsite_Zndope_Ta4MnS8_mp-3581
Snsite_Modope_NbSnS2_mp-9586
Psite_Vdope_AlPS4_mp-27462
Tisite_Gadope_Ti3NiS6_mp-13994
Nisite_Codope_Ni3_SnS_2_mp-5528
Co3_SnS_2_mp-19807
Nisite_Modope_Co2NiS4_mp-22658
Tisite_Wdope_Ti_PS3_2_mp-13666
Crsite_Cudope_Nb4CrS8_mp-5306
Znsite_Nbdope_Zn2GeS4_mp-675748
Psite_Fedope_Sn_PS3_2_mp-36381
Cosite_Nidope_Ga2CoS4_mp-4152
Tisite_Aldope_Ti3NiS6_mp-13994
Gasite_Aldope_Mn_GaS2_2_mp-20025
Mnsite_Nidope_Mn_GaS2_2_mp-20025
Cusite_Vdope_Cu3PS4_mp-3934
Psite_Zrdope_Ti_PS3_2_mp-13666
Ssite_Gadope_Sn_PS3_2_mp-36381
Gasite_Sidope_Mn_GaS2_2_mp-20025
Alsite_Fedope_AlPS4_mp-27462
Gesite_Crdope_Zn2GeS4_mp-675748
Alsite_Modope_AlPS4_mp-27462
Tasite_Zndope_TaSnS2_mp-4538
Alsite_Wdope_Al5CuS8_mp-35267
Fesite_Aldope_Ta9_FeS3_2_mp-3652
Cusite_Zrdope_Cu3PS4_mp-3934
Tisite_Pdope_Ti3NiS6_mp-13994
Mnsite_Gadope_MnPS3_mp-8613
Cosite_Vdope_Co2NiS4_mp-22658
Ti9ZnS16_mp-531696
Alsite_Wdope_Al5CuS8_mvc-16094
Snsite_Mndope_NbSnS2_mp-9586
Nbsite_Tadope_NbSnS2_mp-9586
Crsite_Zndope_Nb4CrS8_mp-5306
Tasite_Tidope_TaSnS2_mp-4538
Cusite_Tidope_Cu3PS4_mp-3934
Crsite_Sidope_Nb4CrS8_mp-5306
Fesite_Gadope_Ta9_FeS3_2_mp-3652
Crsite_Gadope_CrPS4_mp-542096
Tisite_Zndope_Ti3NiS6_mp-13993
Cusite_Tidope_Ti_CuS_4_mp-29091
Crsite_Sndope_Nb4CrS8_mp-5306
Tisite_Mndope_Ti3NiS6_mp-13993
Ta3SnS6_mp-9132
Psite_Gadope_AlPS4_mp-27462
Mnsite_Zrdope_MnPS3_mp-8613
Ti2CuS4_mp-3951
Gasite_Modope_GaCuS2_mp-5238
Snsite_Crdope_Sn_PS3_2_mp-36381
Znsite_Fedope_Zn2GeS4_mp-675748
Psite_Gadope_Cu3PS4_mp-3934
Zrsite_Modope_ZrSnS3_mp-17324
Mnsite_Sndope_MnPS3_mp-8613
Nbsite_Sidope_NbSnS2_mp-9586
Cusite_Sdope_Ti_CuS_4_mp-29091
MnPS3_mp-8613
Nisite_Codope_Co2NiS4_mp-22658
Psite_Tidope_Sn_PS3_2_mp-36381
Tasite_Pdope_TaSnS2_mp-4538
Nisite_Gadope_Ti3NiS6_mp-13993
Tisite_Mndope_Ti2CuS4_mp-3951
Gasite_Tidope_Ga2CoS4_mp-4152
Psite_Codope_Sn_PS3_2_mp-36381
Alsite_Nidope_AlPS4_mp-27462
Snsite_Crdope_NbSnS2_mp-9586
Nisite_Zrdope_Co2NiS4_mp-22658
Nisite_Wdope_Co2NiS4_mp-22658
Cusite_Crdope_Ti2CuS4_mp-3951
Snsite_Gadope_ZrSnS3_mp-17324
Tisite_Sdope_Ti2CuS4_mp-3951
Tasite_Tidope_Ta4MnS8_mp-3581
Psite_Sndope_AlPS4_mp-27462
Cusite_Nidope_Cu3PS4_mp-3934
Psite_Tidope_CrPS4_mp-542096
Cosite_Fedope_Co2NiS4_mp-22658
Nbsite_Fedope_NbSnS2_mp-9586
Gasite_Modope_Ga2Sn2S5_mp-14280
Cusite_Zndope_Cu3PS4_mp-3934
Snsite_Tidope_ZrSnS3_mp-17324
Tasite_Cudope_Ta9_FeS3_2_mp-3652
Cosite_Sdope_Co2NiS4_mp-22658
Cosite_Crdope_Co2NiS4_mp-22658
Alsite_Modope_Al5CuS8_mp-35267
Crsite_Sndope_CrPS4_mp-542096
Alsite_Gedope_AlPS4_mp-27462
Tasite_Zrdope_Ta4MnS8_mp-3581
Psite_Aldope_Cu3PS4_mp-3934
Psite_Gedope_AlPS4_mp-27462
Psite_Crdope_Ti_PS3_2_mp-13666
Nisite_Pdope_Co2NiS4_mp-22658
Psite_Gedope_Sn_PS3_2_mp-36381
Snsite_Gadope_NbSnS2_mp-9586
Alsite_Modope_Al5CuS8_mvc-16094
Alsite_Wdope_AlPS4_mp-27462
Crsite_Modope_CrPS4_mp-542096
Tisite_Gadope_Ti3NiS6_mp-13993
Tisite_Nbdope_Ti_PS3_2_mp-13666
Mnsite_Pdope_Mn_GaS2_2_mp-20025
Cusite_Zndope_Ti_CuS_4_mp-29091
Nbsite_Tidope_NbSnS2_mp-9586
Ni3_SnS_2_mp-5528
Cusite_Fedope_Ti2CuS4_mp-3951
Gasite_Zndope_Ga2CoS4_mp-4152
Psite_Wdope_Cu3PS4_mp-3934
Snsite_Zrdope_ZrSnS3_mp-17324
Cusite_Modope_Ti2CuS4_mp-3951
Psite_Tidope_Ti_PS3_2_mp-13666
Cusite_Mndope_GaCuS2_mp-5238
Psite_Zrdope_CrPS4_mp-542096
Cusite_Mndope_Ti2CuS4_mp-3951
Tisite_Tadope_Ti_PS3_2_mp-13666
Psite_Modope_Cu3PS4_mp-3934
Psite_Aldope_CrPS4_mp-542096
Nb3SnS6_mp-557640
Psite_Gadope_CrPS4_mp-542096
Gasite_Fedope_GaCuS2_mp-5238
Crsite_Wdope_CrPS4_mp-542096
Nb3GeS6_mp-867739
Gasite_Zndope_GaCuS2_mp-5238
Alsite_Codope_Al5CuS8_mvc-16094
Alsite_Codope_Al5CuS8_mp-35267
Psite_Sdope_Cu3PS4_mp-3934
Mnsite_Gedope_Ta4MnS8_mp-3581
Zrsite_Vdope_Zr_PS3_2_mp-8203
Tisite_Aldope_Ti2CuS4_mp-3951
Zrsite_Mndope_ZrSnS3_mp-17324
Zrsite_Pdope_ZrSnS3_mp-17324
Zrsite_Nbdope_ZrSnS3_mp-17324
Co2CuS4_mp-3925
Mnsite_Sndope_Ta4MnS8_mp-3581
Psite_Fedope_AlPS4_mp-27462
Alsite_Mndope_Al5CuS8_mvc-16094
Alsite_Mndope_Al5CuS8_mp-35267
Gasite_Zrdope_Ga2Sn2S5_mp-14280
Gasite_Cudope_Ga2Sn2S5_mp-14280
Cusite_Sidope_Cu3PS4_mp-3934
Crsite_Sidope_CrPS4_mp-542096
Alsite_Tidope_Al5CuS8_mvc-16094
Psite_Tidope_AlPS4_mp-27462
Snsite_Aldope_ZrSnS3_mp-17324
Tisite_Pdope_Ti2CuS4_mp-3951
Alsite_Tidope_Al5CuS8_mp-35267
Nbsite_Mndope_NbSnS2_mp-9586
Mnsite_Gadope_Ta4MnS8_mp-3581
Psite_Sidope_AlPS4_mp-27462
Cosite_Cudope_Ga2CoS4_mp-4152
Mnsite_Cudope_Mn_GaS2_2_mp-20025
Gesite_Gadope_Zn2GeS4_mp-675748
Gasite_Sdope_Ga2Sn2S5_mp-14280
Gasite_Sidope_Ga2Sn2S5_mp-14280
Nbsite_Zrdope_Mn_NbS2_3_mp-10199
Psite_Crdope_Cu3PS4_mp-3934
Cusite_Vdope_GaCuS2_mp-5238
Psite_Sndope_Sn_PS3_2_mp-36381
Gasite_Crdope_GaCuS2_mp-5238
Cusite_Nbdope_Ti2CuS4_mp-3951
Nbsite_Wdope_Mn_NbS2_3_mp-10199
Psite_Gedope_CrPS4_mp-542096
Alsite_Zrdope_Al5CuS8_mvc-16094
Snsite_Vdope_Sn_PS3_2_mp-36381
Alsite_Zrdope_Al5CuS8_mp-35267
Nisite_Zndope_Co2NiS4_mp-22658
Mnsite_Tidope_MnPS3_mp-8613
Mnsite_Sdope_Ta4MnS8_mp-3581
Gasite_Tidope_Ga2Sn2S5_mp-14280
Znsite_Cudope_Zn2GeS4_mp-675748
Psite_Sidope_Sn_PS3_2_mp-36381
Psite_Sndope_Cu3PS4_mp-3934
Snsite_Aldope_Sn_PS3_2_mp-36381
Zrsite_Cudope_Zr_PS3_2_mp-8203
Zrsite_Tadope_ZrSnS3_mp-17324
Tisite_Codope_Ti2CuS4_mp-3951
Mnsite_Sidope_Ta4MnS8_mp-3581
Psite_Gedope_Cu3PS4_mp-3934
Cusite_Nidope_Ti2CuS4_mp-3951
Psite_Gedope_Ti_PS3_2_mp-13666
Psite_Gadope_MnPS3_mp-8613
Nisite_Nbdope_Co2NiS4_mp-22658
Alsite_Zrdope_AlPS4_mp-27462
Psite_Tidope_Cu3PS4_mp-3934
Psite_Sidope_Ti_PS3_2_mp-13666
Psite_Zrdope_Cu3PS4_mp-3934
Snsite_Sdope_ZrSnS3_mp-17324
Cusite_Tadope_Ti2CuS4_mp-3951
Nbsite_Crdope_NbSnS2_mp-9586
Zrsite_Zndope_Zr_PS3_2_mp-8203
Alsite_Tidope_AlPS4_mp-27462
Zrsite_Cudope_ZrSnS3_mp-17324
Psite_Sndope_Ti_PS3_2_mp-13666
Tasite_Sidope_TaSnS2_mp-4538
Psite_Zrdope_AlPS4_mp-27462
Psite_Zndope_AlPS4_mp-27462
Tisite_Gadope_Ti_PS3_2_mp-13666
Nisite_Gedope_Co2NiS4_mp-22658
Cusite_Tidope_Ti2CuS4_mp-3951
Psite_Sidope_Cu3PS4_mp-3934
Snsite_Gadope_Sn_PS3_2_mp-36381
Snsite_Cudope_Ga2Sn2S5_mp-14280
Zrsite_Sdope_Zr_PS3_2_mp-8203
Gesite_Aldope_Zn2GeS4_mp-675748
Gasite_Zndope_Ga2Sn2S5_mp-14280
Psite_Modope_AlPS4_mp-27462
Zrsite_Aldope_Zr_PS3_2_mp-8203
Zrsite_Pdope_Zr_PS3_2_mp-8203
Gesite_Mndope_Zn2GeS4_mp-675748
Nisite_Sidope_Co2NiS4_mp-22658
Zrsite_Aldope_ZrSnS3_mp-17324
Nisite_Sndope_Co2NiS4_mp-22658
Mnsite_Zndope_MnPS3_mp-8613
Alsite_Zndope_AlPS4_mp-27462
Nisite_Aldope_Co2NiS4_mp-22658
Zrsite_Gadope_Zr_PS3_2_mp-8203
Alsite_Cudope_AlPS4_mp-27462
Nisite_Tadope_Co2NiS4_mp-22658
Snsite_Pdope_ZrSnS3_mp-17324
Nisite_Gadope_Co2NiS4_mp-22658
Psite_Gedope_MnPS3_mp-8613
Alsite_Zndope_Al5CuS8_mp-35267
Alsite_Zndope_Al5CuS8_mvc-16094
Cusite_Zrdope_Ti2CuS4_mp-3951
Nisite_Vdope_Co2NiS4_mp-22658
Snsite_Cudope_ZrSnS3_mp-17324
Psite_Crdope_AlPS4_mp-27462
Table SⅡ Entry list of 809 sulfides. Where the first column is the substituted site, the
second is the doped element, third is chemical formula of each compound, and
fourth is the label of the compound in the Material Project database. The
substituted site and doped element is only one atom in each compound.
For example: “Psite_Sndope_Sn_PS3_2_mp-36381” means “The P site has a
substituted Sn atom for Sn(PS3)2.
References
1. B.S Atdaev, V.F. Grin, E.A. Sal`kov, and V.G. Chalaya, Inorg. Mater. 23, 1835 (1987).
2. K. Yamamoto, T. Shiga, and J. Shiomi, Transactions of the JSME 81, No. 824 (2015).