Br2Re1
MatHub2d-181-Br2Re1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.93 |
| Free energy (eV) | -12.009 |
| Free energy / atom (eV) | -4.003 |
| a, b, c (Å): | 3.752 | 3.752 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.916 | 3.916 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Br2Re1
Br2Re1
| Property | Value |
|---|---|
| Band gap | 0.93 eV |
| E-fermi | -2.358 eV |
| Vacuum level | 1.678 eV |
| VBM | -2.726 eV |
| CBM | -1.798 eV |
| Work function | 4.035 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 27.070 | 29.993 | 0.000 |
| yy | 29.993 | 27.070 | -0.000 |
| xy | 0.000 | -0.000 | -1.462 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.001 |
| -0.001 |
| 3.091 |
| 4.018 |
| 4.018 |
| 4.463 |
| 5.245 |
| 5.245 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-922 |