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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.224 0.000 0.000 Yes
2 0.000 5.601 0.000 Yes
3 0.000 0.000 5.203 Yes
Lengths [Å] 6.224 5.601 5.203
Angles [°] 90.000 90.000 90.000
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