Br2Ir1
MatHub2d-160-Br2Ir1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.106 |
| Free energy / atom (eV) |
-2.702 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.629 | 3.629 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.744 | 3.744 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.531 eV |
| Vacuum level |
1.853 eV |
| VBM |
-3.532 eV |
| CBM |
-3.530 eV |
| Work function |
5.383 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.531 eV |
| Vacuum level |
1.853 eV |
| VBM |
-3.532 eV |
| CBM |
-3.530 eV |
| Work function |
5.383 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
32.080 |
19.610 |
-0.000 |
| yy |
19.610 |
32.080 |
-0.000 |
| xy |
-0.000 |
-0.000 |
6.235 |
| Phonon mode at Γ point (THz) |
| -4.160 |
| -4.160 |
| -3.276 |
| -1.961 |
| -1.961 |
| 0.001 |
| 0.001 |
| 0.005 |
| 4.354 |
| Property |
Value |
| from where |
c2db-1011 |
