Formula | Ba2Ge2Cu4S8 |
Reduced formula | BaGeCu2S4 |
Stoichiometry | ABC2D4 |
Number of species | 4 |
Number of atoms | 16 |
Unique ID | 1 |
Unit cell volume [Å3] | 344.500 |
Energy per atom [meV] | 47.264 |
Uncertainty of the total energy [meV] | 12.520 |
Direct band gap (GLLB-SC) [eV] | 2.360 |
Indirect band gap (GLLB-SC) [eV] | 2.260 |
Prototype | Cu2ZnSiS4 |
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 | P1n1 |
Short chemical formula | Cu2BaGeS4 |
Total energy (mBEEF) [eV] | -962.708 |
Energy [eV] | 465.529 |
Maximum force [eV/Å] | 0.006 |
Maximum stress component [eV/Å3] | 0.000 |