Formula Cd4Ge4N8
Reduced formula CdGeN2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 10
Unit cell volume [Å3] 208.752
E-hull [eV] -0.043
Kohn Sham band gap [eV] 0.810
Effective electron mass [me] 0.164
Effective hole mass [me] -6.322
Derivative discontinuity (GLLB-SC) [eV] 0.340
Energy per atom [eV] 0.062
Uncertanty of the convex hull energy [eV] 0.054
Uncertanty of the total energy [eV] 0.007
Direct band gap (GLLB-SC) [eV] 1.150
Indirect band gap (GLLB-SC) [eV] 1.150
Direct band gap (TB09) [eV] 1.480
Indirect band gap (TB09) [eV] 1.450
Crystal system Orthorhombic
Phase ST
Short chemical formula CdGeN2
Total energy (mBEEF) [eV] -938.216
Energy [eV] -938.216
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.322 0.000 0.000 Yes
2 0.000 6.060 -0.000 Yes
3 0.000 -0.000 5.449 Yes
Lengths [Å] 6.322 6.060 5.449
Angles [°] 90.000 90.000 90.000
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