Formula In4Ga4As8
Reduced formula InGaAs2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 14
Unit cell volume [Å3] 407.411
E-hull [eV] 0.028
Kohn Sham band gap [eV] 0.200
Effective electron mass [me] 0.086
Effective hole mass [me] -0.978
Derivative discontinuity (GLLB-SC) [eV] 0.070
Energy per atom [eV] 0.019
Uncertanty of the convex hull energy [eV] 0.021
Uncertanty of the total energy [eV] 0.008
Direct band gap (GLLB-SC) [eV] 0.270
Indirect band gap (GLLB-SC) [eV] 0.270
Direct band gap (TB09) [eV] 0.910
Indirect band gap (TB09) [eV] 0.910
Crystal system Orthorhombic
Phase ST
Short chemical formula GaInAs2
Total energy (mBEEF) [eV] -1427.817
Energy [eV] -1427.817
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.279 0.000 0.000 Yes
2 0.000 7.203 -0.000 Yes
3 0.000 -0.000 6.831 Yes
Lengths [Å] 8.279 7.203 6.831
Angles [°] 90.000 90.000 90.000
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