Formula | Ta4Ag4S12 |
Reduced formula | TaAgS3 |
Stoichiometry | ABC3 |
Number of species | 3 |
Number of atoms | 20 |
Unique ID | 13 |
Unit cell volume [Å3] | 376.098 |
E-hull [eV] | 0.026 |
Energy per atom [eV] | 0.171 |
E-hull Uncertainty [eV] | 0.080 |
Energy uncertainty [eV] | 0.058 |
Direct band gap (GLLB-SC) [eV] | 1.231 |
Indirect band gap (GLLB-SC) [eV] | 1.012 |
Band gap (PBEsol) [eV] | 0.546 |
prototype name | YScS3 |
Short chemical formula | AgTaS3 |
Is reference | 0 |
Energy [eV] | -1944.061 |