Cl2Ir1
MatHub2d-417-Cl2Ir1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.921 |
| Free energy / atom (eV) |
-2.974 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.442 | 3.442 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.557 | 3.557 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.819 eV |
| Vacuum level |
2.215 eV |
| VBM |
-3.820 eV |
| CBM |
-3.817 eV |
| Work function |
6.034 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.819 eV |
| Vacuum level |
2.215 eV |
| VBM |
-3.820 eV |
| CBM |
-3.817 eV |
| Work function |
6.034 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
33.278 |
20.459 |
0.000 |
| yy |
20.459 |
33.278 |
0.000 |
| xy |
0.000 |
0.000 |
6.409 |
| Phonon mode at Γ point (THz) |
| -6.069 |
| -6.069 |
| -3.824 |
| -3.100 |
| -3.100 |
| 0.001 |
| 0.001 |
| 0.003 |
| 6.656 |
| Property |
Value |
| from where |
c2db-1012 |
