Formula Ta4Ag4S12
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 14
Unit cell volume [Å3] 471.811
E-hull [eV] 0.026
Energy per atom [eV] 0.147
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.053
Direct band gap (GLLB-SC) [eV] 1.660
Indirect band gap (GLLB-SC) [eV] 1.505
Band gap (PBEsol) [eV] 0.753
prototype name PbPS3
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -1944.542
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.876 0.000 -0.600 Yes
2 3.396 6.194 -0.297 Yes
3 0.960 0.000 10.995 Yes
Lengths [Å] 6.902 7.070 11.037
Angles [°] 90.000 90.000 61.170
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