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Stoichiometry:
Number of chemical species:
1
2
3
Prototype name
NH4CdCl3/Sn2S3
GdFeO3
YScS3
PbPS3
BaNiO3
FePS3
cubic
distorted
Pyroxene-CaIrO3
BiInS3
CuTaS3
CeTmS3
Found 4079 rows out of 4079, showing rows 1-25
Add column:
Band gap (PBEsol) [eV]
E-hull Uncertainty [eV]
E-hull [eV]
Effective electron mass [m
e
]
Effective hole mass [m
e
]
Energy uncertainty [eV]
Is reference
Maximum force [eV/Å]
Number of atoms
Number of species
Reduced formula
Stoichiometry
Unique ID
Unit cell volume [Å
3
]
Formula
Energy [eV]
Short chemical formula
prototype name
Indirect band gap (GLLB-SC) [eV]
Direct band gap (GLLB-SC) [eV]
Energy per atom [eV]
Bi
4
Ag
4
S
12
-2192.145
AgBiS3
NH4CdCl3/Sn2S3
0.754
0.754
0.000
Bi
4
Ag
4
S
12
-2189.631
AgBiS3
GdFeO3
0.275
0.275
0.126
Bi
4
Ag
4
S
12
-2190.146
AgBiS3
YScS3
0.232
0.232
0.100
Bi
4
Ag
4
S
12
-2189.676
AgBiS3
PbPS3
0.000
0.000
0.123
Bi
2
Ag
2
S
6
-1094.337
AgBiS3
BaNiO3
1.289
1.441
0.174
Bi
4
Ag
4
S
12
-2190.911
AgBiS3
FePS3
1.254
1.410
0.062
BiAgS
3
-544.012
AgBiS3
cubic
0.000
0.000
0.805
BiAgS
3
-547.625
AgBiS3
distorted
1.138
1.311
0.082
BiAgS
3
-547.141
BiAgS3
distorted
0.000
0.000
0.179
Ta
4
Ag
4
S
12
-1947.482
AgTaS3
Pyroxene-CaIrO3
0.060
0.060
0.000
Ta
4
Ag
4
S
12
-1944.494
AgTaS3
NH4CdCl3/Sn2S3
0.714
0.714
0.149
Ta
4
Ag
4
S
12
-1943.906
AgTaS3
GdFeO3
0.045
0.225
0.179
Ta
4
Ag
4
S
12
-1944.061
AgTaS3
YScS3
1.012
1.231
0.171
Ta
4
Ag
4
S
12
-1944.542
AgTaS3
PbPS3
1.505
1.660
0.147
Ta
2
Ag
2
S
6
-970.411
AgTaS3
BaNiO3
0.000
0.000
0.333
Ta
4
Ag
4
S
12
-1943.465
AgTaS3
FePS3
0.000
0.331
0.201
TaAgS
3
-484.672
AgTaS3
cubic
0.000
0.000
0.440
TaAgS
3
-485.770
AgTaS3
distorted
1.908
2.357
0.220
Ta
4
Ag
4
S
12
-1947.388
TaAgS3
FePS3
0.897
0.975
0.005
Ta
4
Ag
4
S
12
-1946.120
TaAgS3
NH4CdCl3/Sn2S3
0.871
0.871
0.068
Ta
4
Ag
4
S
12
-1943.165
TaAgS3
GdFeO3
0.000
0.000
0.216
Ta
4
Ag
4
S
12
-1943.197
TaAgS3
YScS3
0.000
0.309
0.214
Ta
4
Ag
4
S
12
-1944.613
TaAgS3
PbPS3
0.902
0.902
0.143
Ta
2
Ag
2
S
6
-967.680
TaAgS3
BaNiO3
1.537
1.588
0.606
TaAgS
3
-476.578
TaAgS3
cubic
0.000
0.000
2.058
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