Formula | Be2Ge2Cu4S8 |
Reduced formula | BeGeCu2S4 |
Stoichiometry | ABC2D4 |
Number of species | 4 |
Number of atoms | 16 |
Unique ID | 13 |
Unit cell volume [Å3] | 270.987 |
Energy per atom [meV] | 24.052 |
Uncertainty of the total energy [meV] | 7.472 |
Direct band gap (GLLB-SC) [eV] | 1.720 |
Indirect band gap (GLLB-SC) [eV] | 1.620 |
Prototype | Cu2ZnSiS4 |
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 | P1n1 |
Short chemical formula | Cu2BeGeS4 |
Total energy (mBEEF) [eV] | -639.227 |
Energy [eV] | 297.975 |
Maximum force [eV/Å] | 0.010 |
Maximum stress component [eV/Å3] | 0.000 |