Formula Cd4Ge4As8
Reduced formula CdGeAs2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 16
Unit cell volume [Å3] 401.167
E-hull [eV] 0.080
Kohn Sham band gap [eV] -0.110
Derivative discontinuity (GLLB-SC) [eV] -0.050
Energy per atom [eV] 0.046
Uncertanty of the convex hull energy [eV] 0.054
Uncertanty of the total energy [eV] 0.009
Direct band gap (GLLB-SC) [eV] 0.000
Indirect band gap (GLLB-SC) [eV] 0.000
Direct band gap (TB09) [eV] 0.160
Indirect band gap (TB09) [eV] 0.040
Crystal system Orthorhombic
Phase ST
Short chemical formula CdGeAs2
Total energy (mBEEF) [eV] -1419.750
Energy [eV] -1419.750
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.104 0.000 0.000 Yes
2 0.000 7.271 0.000 Yes
3 0.000 0.000 6.809 Yes
Lengths [Å] 8.104 7.271 6.809
Angles [°] 90.000 90.000 90.000
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