Se2W1
MatHub2d-1070-Se2W1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.49 |
| Free energy (eV) | -19.008 |
| Free energy / atom (eV) | -6.336 |
| a, b, c (Å): | 3.319 | 3.319 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.326 | 3.326 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Se2W1
Se2W1
| Property | Value |
|---|---|
| Band gap | 1.13 eV |
| E-fermi | -2.384 eV |
| VBM | -2.648 eV |
| CBM | -1.520 eV |
| Free energy (eV) | -19.225 |
| Free energy / atom (eV) | -6.408 |
Se2W1
| Property | Value |
|---|---|
| Band gap | 1.49 eV |
| E-fermi | -2.638 eV |
| Vacuum level | 2.086 eV |
| VBM | -2.907 eV |
| CBM | -1.417 eV |
| Work function | 4.724 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 118.235 | 22.523 | 0.000 |
| yy | 22.523 | 118.235 | 0.000 |
| xy | 0.000 | 0.000 | 47.856 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| -0.001 |
| 0.001 |
| 5.003 |
| 5.003 |
| 7.102 |
| 7.102 |
| 7.222 |
| 8.867 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-664 |