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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.731 0.000 0.000 Yes
2 0.000 7.024 0.000 Yes
3 0.000 0.000 6.548 Yes
Lengths [Å] 7.731 7.024 6.548
Angles [°] 90.000 90.000 90.000
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