Formula Bi4Ag4S12
Reduced formula BiAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 2
Unit cell volume [Å3] 458.337
E-hull [eV] -0.179
Energy per atom [eV] 0.126
E-hull Uncertainty [eV] 0.063
Energy uncertainty [eV] 0.031
Direct band gap (GLLB-SC) [eV] 0.275
Indirect band gap (GLLB-SC) [eV] 0.275
Band gap (PBEsol) [eV] 0.053
prototype name GdFeO3
Short chemical formula AgBiS3
Is reference 0
Energy [eV] -2189.631
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.284 -0.000 0.000 Yes
2 -0.000 8.433 0.000 Yes
3 0.000 0.000 7.461 Yes
Lengths [Å] 7.284 8.433 7.461
Angles [°] 90.000 90.000 90.000
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