S8Ti1Zr3
MatHub2d-1698-S8Ti1Zr3
| Property | Value |
|---|---|
| Space group | (1, 'P1') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.14 |
| Free energy (eV) | -79.169 |
| Free energy / atom (eV) | -6.597 |
| a, b, c (Å): | 6.098 | 7.034 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 6.125 | 7.064 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 89.983 |
S8Ti1Zr3
S8Ti1Zr3
| Property | Value |
|---|---|
| Band gap | 1.14 eV |
| E-fermi | -4.176 eV |
| Vacuum level | 2.115 eV |
| VBM | -4.545 eV |
| CBM | -3.401 eV |
| Work function | 6.291 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 93.500 | 17.230 | 0.000 |
| yy | 17.230 | 90.068 | 0.000 |
| xy | 0.000 | 0.000 | 25.647 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1575 |