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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.938 0.000 0.000 Yes
2 0.000 6.895 0.000 Yes
3 0.000 0.000 6.558 Yes
Lengths [Å] 7.938 6.895 6.558
Angles [°] 90.000 90.000 90.000
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