S2Zr1
MatHub2d-1037-S2Zr1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.19 |
| Free energy (eV) | -21.432 |
| Free energy / atom (eV) | -7.144 |
| a, b, c (Å): | 3.686 | 3.686 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.684 | 3.684 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
S2Zr1
S2Zr1
| Property | Value |
|---|---|
| Band gap | 1.19 eV |
| E-fermi | -4.118 eV |
| Vacuum level | 2.082 eV |
| VBM | -4.341 eV |
| CBM | -3.148 eV |
| Work function | 6.200 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 75.061 | 14.680 | 0.000 |
| yy | 14.680 | 75.061 | -0.000 |
| xy | 0.000 | -0.000 | 30.191 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.002 |
| -0.001 |
| 4.392 |
| 4.392 |
| 7.296 |
| 7.296 |
| 9.124 |
| 9.968 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | shu-79 |