Formula BiAgS3
Reduced formula BiAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 5
Unique ID 8
Unit cell volume [Å3] 121.699
E-hull [eV] -0.179
Energy per atom [eV] 0.082
E-hull Uncertainty [eV] 0.063
Energy uncertainty [eV] 0.021
Direct band gap (GLLB-SC) [eV] 1.311
Indirect band gap (GLLB-SC) [eV] 1.138
Band gap (PBEsol) [eV] 0.650
prototype name distorted
Short chemical formula AgBiS3
Is reference 0
Energy [eV] -547.625
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.096 2.297 -0.594 Yes
2 2.566 4.509 -0.279 Yes
3 -0.695 -0.011 5.702 Yes
Lengths [Å] 6.541 5.195 5.744
Angles [°] 96.585 101.745 39.658
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