Se2V1
MatHub2d-1067-Se2V1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.58 |
| Free energy (eV) | -15.524 |
| Free energy / atom (eV) | -5.175 |
| a, b, c (Å): | 3.343 | 3.343 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.375 | 3.375 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Se2V1
Se2V1
| Property | Value |
|---|---|
| Band gap | 0.52 eV |
| E-fermi | -3.364 eV |
| VBM | -3.595 eV |
| CBM | -3.076 eV |
| Free energy (eV) | -15.576 |
| Free energy / atom (eV) | -5.192 |
Se2V1
| Property | Value |
|---|---|
| Band gap | 0.58 eV |
| E-fermi | -3.318 eV |
| Vacuum level | 2.079 eV |
| VBM | -3.639 eV |
| CBM | -3.058 eV |
| Work function | 5.398 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 77.288 | 24.121 | 0.000 |
| yy | 24.121 | 77.288 | 0.000 |
| xy | 0.000 | 0.000 | 26.583 |
| Phonon mode at Γ point (THz) |
|---|
| -0.005 |
| -0.005 |
| -0.001 |
| 3.309 |
| 3.309 |
| 6.218 |
| 7.935 |
| 7.935 |
| 9.271 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-656 |