Cl6W2
MatHub2d-518-Cl6W2
| Property | Value |
|---|---|
| Space group | (189, 'P-62m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.74 |
| Free energy (eV) | -36.761 |
| Free energy / atom (eV) | -4.595 |
| a, b, c (Å): | 5.525 | 5.525 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 5.525 | 5.525 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6W2
Cl6W2
| Property | Value |
|---|---|
| Band gap | 0.74 eV |
| E-fermi | -2.525 eV |
| Vacuum level | 1.930 eV |
| VBM | -2.813 eV |
| CBM | -2.072 eV |
| Work function | 4.455 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 81.478 | 14.673 | 0.000 |
| yy | 14.673 | 81.478 | -0.000 |
| xy | 0.000 | -0.000 | 33.403 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.002 |
| -0.002 |
| 3.218 |
| 3.218 |
| 3.885 |
| 3.885 |
| 4.700 |
| 5.162 |
| 5.162 |
| 5.583 |
| 6.134 |
| 7.459 |
| 7.459 |
| 8.251 |
| 8.251 |
| 8.592 |
| 8.592 |
| 8.929 |
| 8.952 |
| 9.702 |
| 9.702 |
| 9.735 |
| 10.116 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1338 |