Br6Y2
MatHub2d-260-Br6Y2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.21 |
| Free energy (eV) | -38.126 |
| Free energy / atom (eV) | -4.766 |
| a, b, c (Å): | 7.247 | 7.247 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.247 | 7.247 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br6Y2
Br6Y2
| Property | Value |
|---|---|
| Band gap | 4.21 eV |
| E-fermi | -6.058 eV |
| Vacuum level | 1.257 eV |
| VBM | -6.276 eV |
| CBM | -2.071 eV |
| Work function | 7.315 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 14.649 | 6.732 | 0.000 |
| yy | 6.732 | 14.649 | 0.000 |
| xy | 0.000 | 0.000 | 3.959 |
| Phonon mode at Γ point (THz) |
|---|
| -0.004 |
| -0.003 |
| -0.003 |
| 1.059 |
| 1.059 |
| 1.271 |
| 1.438 |
| 1.638 |
| 1.914 |
| 1.914 |
| 2.897 |
| 2.897 |
| 3.573 |
| 3.573 |
| 3.681 |
| 3.681 |
| 4.436 |
| 4.559 |
| 4.666 |
| 4.836 |
| 4.836 |
| 5.864 |
| 5.864 |
| 6.990 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1207 |