Found 4079 rows out of 4079, showing rows 1-25

Formula Energy [eV] Short chemical formula prototype name Indirect band gap (GLLB-SC) [eV] Direct band gap (GLLB-SC) [eV] Energy per atom [eV]
Ag4Bi4S12 -2192.145 AgBiS3 NH4CdCl3/Sn2S3 0.754 0.754 0.000
Ag4Bi4S12 -2189.631 AgBiS3 GdFeO3 0.275 0.275 0.126
Ag4Bi4S12 -2190.146 AgBiS3 YScS3 0.232 0.232 0.100
Ag4Bi4S12 -2189.676 AgBiS3 PbPS3 0.000 0.000 0.123
Ag2Bi2S6 -1094.337 AgBiS3 BaNiO3 1.289 1.441 0.174
Ag4Bi4S12 -2190.911 AgBiS3 FePS3 1.254 1.410 0.062
AgBiS3 -544.012 AgBiS3 cubic 0.000 0.000 0.805
AgBiS3 -547.625 AgBiS3 distorted 1.138 1.311 0.082
AgBiS3 -547.141 BiAgS3 distorted 0.000 0.000 0.179
Ag4Ta4S12 -1947.482 AgTaS3 Pyroxene-CaIrO3 0.060 0.060 0.000
Ag4Ta4S12 -1944.494 AgTaS3 NH4CdCl3/Sn2S3 0.714 0.714 0.149
Ag4Ta4S12 -1943.906 AgTaS3 GdFeO3 0.045 0.225 0.179
Ag4Ta4S12 -1944.061 AgTaS3 YScS3 1.012 1.231 0.171
Ag4Ta4S12 -1944.542 AgTaS3 PbPS3 1.505 1.660 0.147
Ag2Ta2S6 -970.411 AgTaS3 BaNiO3 0.000 0.000 0.333
Ag4Ta4S12 -1943.465 AgTaS3 FePS3 0.000 0.331 0.201
AgTaS3 -484.672 AgTaS3 cubic 0.000 0.000 0.440
AgTaS3 -485.770 AgTaS3 distorted 1.908 2.357 0.220
Ag4Ta4S12 -1947.388 TaAgS3 FePS3 0.897 0.975 0.005
Ag4Ta4S12 -1946.120 TaAgS3 NH4CdCl3/Sn2S3 0.871 0.871 0.068
Ag4Ta4S12 -1943.165 TaAgS3 GdFeO3 0.000 0.000 0.216
Ag4Ta4S12 -1943.197 TaAgS3 YScS3 0.000 0.309 0.214
Ag4Ta4S12 -1944.613 TaAgS3 PbPS3 0.902 0.902 0.143
Ag2Ta2S6 -967.680 TaAgS3 BaNiO3 1.537 1.588 0.606
AgTaS3 -476.578 TaAgS3 cubic 0.000 0.000 2.058
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