Formula |
Ge4Zn4As8 |
Reduced formula |
GeZnAs2 |
Stoichiometry |
ABC2 |
Number of species |
3 |
Number of atoms |
16 |
Unique ID |
17 |
Unit cell volume [Å3] |
358.941 |
E-hull [eV] |
0.188 |
Kohn Sham band gap [eV] |
0.050 |
Effective electron mass [me] |
0.086 |
Effective hole mass [me] |
-0.181 |
Derivative discontinuity (GLLB-SC) [eV] |
0.020 |
Energy per atom [eV] |
0.032 |
Uncertanty of the convex hull energy [eV] |
0.040 |
Uncertanty of the total energy [eV] |
0.009 |
Direct band gap (GLLB-SC) [eV] |
0.070 |
Indirect band gap (GLLB-SC) [eV] |
0.070 |
Direct band gap (TB09) [eV] |
0.410 |
Indirect band gap (TB09) [eV] |
0.410 |
Crystal system |
Orthorhombic |
Phase |
ST |
Short chemical formula |
ZnGeAs2 |
Total energy (mBEEF) [eV] |
-1144.397 |
Energy [eV] |
-1144.397 |