Formula Cd4Si4N8
Reduced formula CdSiN2
Stoichiometry ABC2
Number of species 3
Number of atoms 16
Unique ID 8
Unit cell volume [Å3] 188.759
E-hull [eV] -0.077
Kohn Sham band gap [eV] 1.730
Effective electron mass [me] 0.309
Effective hole mass [me] -9.375
Derivative discontinuity (GLLB-SC) [eV] 0.710
Energy per atom [eV] 0.086
Uncertanty of the convex hull energy [eV] 0.048
Uncertanty of the total energy [eV] 0.010
Direct band gap (GLLB-SC) [eV] 2.450
Indirect band gap (GLLB-SC) [eV] 2.450
Direct band gap (TB09) [eV] 2.250
Indirect band gap (TB09) [eV] 2.250
Crystal system Orthorhombic
Phase ST
Short chemical formula CdSiN2
Total energy (mBEEF) [eV] -762.176
Energy [eV] -762.176
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.048 0.000 0.000 Yes
2 0.000 5.914 0.000 Yes
3 0.000 0.000 5.278 Yes
Lengths [Å] 6.048 5.914 5.278
Angles [°] 90.000 90.000 90.000