Formula |
Cd4Si4As8 |
Reduced formula |
CdSiAs2 |
Stoichiometry |
ABC2 |
Number of species |
3 |
Number of atoms |
16 |
Unique ID |
15 |
Unit cell volume [Å3] |
380.708 |
E-hull [eV] |
0.079 |
Kohn Sham band gap [eV] |
0.110 |
Effective electron mass [me] |
0.153 |
Effective hole mass [me] |
-0.180 |
Derivative discontinuity (GLLB-SC) [eV] |
0.040 |
Energy per atom [eV] |
0.057 |
Uncertanty of the convex hull energy [eV] |
0.049 |
Uncertanty of the total energy [eV] |
0.009 |
Direct band gap (GLLB-SC) [eV] |
0.150 |
Indirect band gap (GLLB-SC) [eV] |
0.150 |
Direct band gap (TB09) [eV] |
0.480 |
Indirect band gap (TB09) [eV] |
0.480 |
Crystal system |
Orthorhombic |
Phase |
ST |
Short chemical formula |
CdSiAs2 |
Total energy (mBEEF) [eV] |
-1235.200 |
Energy [eV] |
-1235.200 |