Br4Ir2
MatHub2d-1282-Br4Ir2
| Property | Value |
|---|---|
| Space group | (11, 'P2_1/m') |
| Crystal system | rectangular |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.19 |
| Free energy (eV) | -19.142 |
| Free energy / atom (eV) | -3.190 |
| a, b, c (Å): | 7.370 | 3.703 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 7.216 | 3.705 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Br4Ir2
Br4Ir2
| Property | Value |
|---|---|
| Band gap | 1.21 eV |
| E-fermi | -3.224 eV |
| VBM | -3.495 eV |
| CBM | -2.281 eV |
| Free energy (eV) | -20.177 |
| Free energy / atom (eV) | -3.363 |
Br4Ir2
| Property | Value |
|---|---|
| Band gap | 1.19 eV |
| E-fermi | -3.239 eV |
| Vacuum level | 1.558 eV |
| VBM | -3.513 eV |
| CBM | -2.323 eV |
| Work function | 4.797 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 14.383 | 7.297 | -0.000 |
| yy | 7.297 | 67.507 | -0.000 |
| xy | -0.000 | -0.000 | 5.918 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1865 |