Formula Ag4Bi4S12
Reduced formula AgBiS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 6
Unit cell volume [Å3] 482.577
E-hull [eV] -0.179
Energy per atom [eV] 0.062
E-hull Uncertainty [eV] 0.063
Energy uncertainty [eV] 0.025
Direct band gap (GLLB-SC) [eV] 1.410
Indirect band gap (GLLB-SC) [eV] 1.254
Band gap (PBEsol) [eV] 0.517
prototype name FePS3
Short chemical formula AgBiS3
Is reference 0
Energy [eV] -2190.911
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.791 -0.000 0.429 Yes
2 0.000 11.407 -0.000 Yes
3 -2.241 0.000 5.307 Yes
Lengths [Å] 7.803 11.407 5.761
Angles [°] 90.000 109.745 90.000

BS for 6
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License