Br6Ir2
MatHub2d-226-Br6Ir2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-20.701 |
| Free energy / atom (eV) |
-2.588 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.548 | 6.548 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.634 | 6.634 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.902 eV |
| Vacuum level |
1.667 eV |
| VBM |
-3.903 eV |
| CBM |
-3.901 eV |
| Work function |
5.569 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.902 eV |
| Vacuum level |
1.667 eV |
| VBM |
-3.903 eV |
| CBM |
-3.901 eV |
| Work function |
5.569 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
8.273 |
-0.024 |
0.000 |
| yy |
-0.024 |
8.273 |
0.000 |
| xy |
0.000 |
0.000 |
4.148 |
| Phonon mode at Γ point (THz) |
| -3.510 |
| -2.658 |
| -2.658 |
| -0.005 |
| 0.004 |
| 0.004 |
| 0.693 |
| 1.390 |
| 1.390 |
| 1.677 |
| 2.086 |
| 2.086 |
| 2.638 |
| 2.638 |
| 2.674 |
| 3.142 |
| 3.142 |
| 3.699 |
| 3.763 |
| 3.763 |
| 4.437 |
| 4.437 |
| 4.793 |
| 5.408 |
| Property |
Value |
| from where |
c2db-1267 |
