Formula Cd4Sn4N8
Reduced formula CdSnN2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 22
Unit cell volume [Å3] 244.974
E-hull [eV] 0.214
Kohn Sham band gap [eV] 0.070
Effective electron mass [me] 0.135
Effective hole mass [me] -3.130
Derivative discontinuity (GLLB-SC) [eV] 0.030
Energy per atom [eV] 0.024
Uncertanty of the convex hull energy [eV] 0.072
Uncertanty of the total energy [eV] 0.007
Direct band gap (GLLB-SC) [eV] 0.100
Indirect band gap (GLLB-SC) [eV] 0.100
Direct band gap (TB09) [eV] 0.680
Indirect band gap (TB09) [eV] 0.680
Crystal system Orthorhombic
Phase ST
Short chemical formula CdSnN2
Total energy (mBEEF) [eV] -1218.305
Energy [eV] -1218.305
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.869 0.000 0.000 Yes
2 0.000 6.224 0.000 Yes
3 0.000 0.000 5.730 Yes
Lengths [Å] 6.869 6.224 5.730
Angles [°] 90.000 90.000 90.000
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