Formula |
Cd4Ge4P8 |
Reduced formula |
CdGeP2 |
Stoichiometry |
ABC2 |
Number of species |
3 |
Number of atoms |
16 |
Unique ID |
21 |
Unit cell volume [Å3] |
355.554 |
E-hull [eV] |
0.020 |
Kohn Sham band gap [eV] |
0.260 |
Effective electron mass [me] |
0.116 |
Effective hole mass [me] |
-0.139 |
Derivative discontinuity (GLLB-SC) [eV] |
0.100 |
Energy per atom [eV] |
0.048 |
Uncertanty of the convex hull energy [eV] |
0.052 |
Uncertanty of the total energy [eV] |
0.010 |
Direct band gap (GLLB-SC) [eV] |
0.360 |
Indirect band gap (GLLB-SC) [eV] |
0.360 |
Direct band gap (TB09) [eV] |
0.650 |
Indirect band gap (TB09) [eV] |
0.650 |
Crystal system |
Orthorhombic |
Phase |
ST |
Short chemical formula |
CdGeP2 |
Total energy (mBEEF) [eV] |
-1035.536 |
Energy [eV] |
-1035.536 |