Br2Ir1
MatHub2d-159-Br2Ir1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.252 |
| Free energy / atom (eV) |
-3.084 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.870 | 3.870 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.841 | 3.841 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.716 eV |
| Vacuum level |
1.573 eV |
| VBM |
-2.717 eV |
| CBM |
-2.716 eV |
| Work function |
4.289 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.716 eV |
| Vacuum level |
1.573 eV |
| VBM |
-2.717 eV |
| CBM |
-2.716 eV |
| Work function |
4.289 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.441 |
29.214 |
0.000 |
| yy |
29.214 |
21.441 |
0.000 |
| xy |
0.000 |
0.000 |
-3.887 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 1.571 |
| 1.571 |
| 4.367 |
| 4.760 |
| 4.887 |
| 4.887 |
| Property |
Value |
| from where |
c2db-890 |
