Formula BiAgS3
Reduced formula BiAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 5
Unique ID 9
Unit cell volume [Å3] 115.586
E-hull [eV] -0.179
Energy per atom [eV] 0.179
E-hull Uncertainty [eV] 0.063
Energy uncertainty [eV] 0.042
Direct band gap (GLLB-SC) [eV] 0.000
Indirect band gap (GLLB-SC) [eV] 0.000
Band gap (PBEsol) [eV] 0.000
prototype name distorted
Short chemical formula BiAgS3
Is reference 0
Energy [eV] -547.141
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.058 -0.024 -0.060 Yes
2 0.007 4.889 -1.357 Yes
3 0.049 -1.226 5.014 Yes
Lengths [Å] 5.058 5.074 5.162
Angles [°] 119.257 90.045 90.005
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web