Cr1Se2
MatHub2d-559-Cr1Se2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.70 |
| Free energy (eV) | -13.687 |
| Free energy / atom (eV) | -4.562 |
| a, b, c (Å): | 3.210 | 3.210 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.223 | 3.223 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cr1Se2
Cr1Se2
| Property | Value |
|---|---|
| Band gap | 0.70 eV |
| E-fermi | -2.737 eV |
| Vacuum level | 2.198 eV |
| VBM | -2.981 eV |
| CBM | -2.284 eV |
| Work function | 4.935 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 96.511 | 28.144 | -0.000 |
| yy | 28.144 | 96.511 | 0.000 |
| xy | -0.000 | 0.000 | 34.184 |
| Phonon mode at Γ point (THz) |
|---|
| -0.009 |
| -0.004 |
| -0.004 |
| 4.415 |
| 4.415 |
| 6.785 |
| 9.395 |
| 9.395 |
| 11.629 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-469 |