Formula Ga4In4P8
Reduced formula GaInP2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 11
Unit cell volume [Å3] 365.757
E-hull [eV] 0.008
Kohn Sham band gap [eV] 1.360
Effective electron mass [me] 0.131
Effective hole mass [me] -1.075
Derivative discontinuity (GLLB-SC) [eV] 0.510
Energy per atom [eV] 0.019
Uncertanty of the convex hull energy [eV] 0.018
Uncertanty of the total energy [eV] 0.009
Direct band gap (GLLB-SC) [eV] 1.870
Indirect band gap (GLLB-SC) [eV] 1.870
Direct band gap (TB09) [eV] 1.960
Indirect band gap (TB09) [eV] 1.960
Crystal system Orthorhombic
Phase ST
Short chemical formula GaInP2
Total energy (mBEEF) [eV] -1043.787
Energy [eV] -1043.787
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.986 0.000 0.000 Yes
2 0.000 6.952 0.000 Yes
3 0.000 0.000 6.588 Yes
Lengths [Å] 7.986 6.952 6.588
Angles [°] 90.000 90.000 90.000
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