Formula |
Si4Zn4As8 |
Reduced formula |
SiZnAs2 |
Stoichiometry |
ABC2 |
Number of species |
3 |
Number of atoms |
16 |
Unique ID |
19 |
Unit cell volume [Å3] |
342.273 |
E-hull [eV] |
0.189 |
Kohn Sham band gap [eV] |
0.550 |
Effective electron mass [me] |
0.436 |
Effective hole mass [me] |
-0.112 |
Derivative discontinuity (GLLB-SC) [eV] |
0.230 |
Energy per atom [eV] |
0.036 |
Uncertanty of the convex hull energy [eV] |
0.040 |
Uncertanty of the total energy [eV] |
0.009 |
Direct band gap (GLLB-SC) [eV] |
0.820 |
Indirect band gap (GLLB-SC) [eV] |
0.780 |
Direct band gap (TB09) [eV] |
0.930 |
Indirect band gap (TB09) [eV] |
0.850 |
Crystal system |
Orthorhombic |
Phase |
ST |
Short chemical formula |
ZnSiAs2 |
Total energy (mBEEF) [eV] |
-959.939 |
Energy [eV] |
-959.939 |