Formula Bi2Ag2S6
Reduced formula BiAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 5
Unit cell volume [Å3] 253.924
E-hull [eV] -0.179
Energy per atom [eV] 0.174
E-hull Uncertainty [eV] 0.063
Energy uncertainty [eV] 0.046
Direct band gap (GLLB-SC) [eV] 1.441
Indirect band gap (GLLB-SC) [eV] 1.289
Band gap (PBEsol) [eV] 0.413
prototype name BaNiO3
Short chemical formula AgBiS3
Is reference 0
Energy [eV] -1094.337
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.479 -1.694 0.000 Yes
2 -4.739 5.506 -0.000 Yes
3 0.000 -0.000 7.659 Yes
Lengths [Å] 7.669 7.265 7.659
Angles [°] 90.000 90.000 143.481
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