Formula | Cd4Ge4As8 |
Reduced formula | CdGeAs2 |
Stoichiometry | ABC2 |
Number of species | 3 |
Number of atoms | 16 |
Unique ID | 16 |
Unit cell volume [Å3] | 401.167 |
E-hull [eV] | 0.080 |
Kohn Sham band gap [eV] | -0.110 |
Derivative discontinuity (GLLB-SC) [eV] | -0.050 |
Energy per atom [eV] | 0.046 |
Uncertanty of the convex hull energy [eV] | 0.054 |
Uncertanty of the total energy [eV] | 0.009 |
Direct band gap (GLLB-SC) [eV] | 0.000 |
Indirect band gap (GLLB-SC) [eV] | 0.000 |
Direct band gap (TB09) [eV] | 0.160 |
Indirect band gap (TB09) [eV] | 0.040 |
Crystal system | Orthorhombic |
Phase | ST |
Short chemical formula | CdGeAs2 |
Total energy (mBEEF) [eV] | -1419.750 |
Energy [eV] | -1419.750 |