Formula |
Ge4Zn4N8 |
Reduced formula |
GeZnN2 |
Stoichiometry |
ABC2 |
Number of species |
3 |
Number of atoms |
16 |
Unique ID |
1 |
Unit cell volume [Å3] |
181.389 |
E-hull [eV] |
0.177 |
Kohn Sham band gap [eV] |
1.760 |
Effective electron mass [me] |
0.213 |
Effective hole mass [me] |
-0.246 |
Derivative discontinuity (GLLB-SC) [eV] |
0.680 |
Energy per atom [eV] |
0.032 |
Uncertanty of the convex hull energy [eV] |
0.075 |
Uncertanty of the total energy [eV] |
0.005 |
Direct band gap (GLLB-SC) [eV] |
2.440 |
Indirect band gap (GLLB-SC) [eV] |
2.440 |
Direct band gap (TB09) [eV] |
2.450 |
Indirect band gap (TB09) [eV] |
2.450 |
Crystal system |
Orthorhombic |
Phase |
ST |
Short chemical formula |
ZnGeN2 |
Total energy (mBEEF) [eV] |
-665.529 |
Energy [eV] |
-665.529 |