Formula Ge4Zn4P8
Reduced formula GeZnP2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 9
Unit cell volume [Å3] 316.453
E-hull [eV] 0.037
Kohn Sham band gap [eV] 0.630
Effective electron mass [me] 0.449
Effective hole mass [me] -0.140
Derivative discontinuity (GLLB-SC) [eV] 0.250
Energy per atom [eV] 0.030
Uncertanty of the convex hull energy [eV] 0.050
Uncertanty of the total energy [eV] 0.010
Direct band gap (GLLB-SC) [eV] 0.950
Indirect band gap (GLLB-SC) [eV] 0.880
Direct band gap (TB09) [eV] 1.090
Indirect band gap (TB09) [eV] 1.010
Crystal system Orthorhombic
Phase ST
Short chemical formula ZnGeP2
Total energy (mBEEF) [eV] -760.828
Energy [eV] -760.828
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.578 0.000 0.000 Yes
2 0.000 6.637 0.000 Yes
3 0.000 0.000 6.292 Yes
Lengths [Å] 7.578 6.637 6.292
Angles [°] 90.000 90.000 90.000
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