Cl6Ir2
MatHub2d-483-Cl6Ir2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-23.600 |
| Free energy / atom (eV) |
-2.950 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.561 | 6.561 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.702 | 6.702 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.678 eV |
| Vacuum level |
1.561 eV |
| VBM |
-4.681 eV |
| CBM |
-4.678 eV |
| Work function |
6.238 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.678 eV |
| Vacuum level |
1.561 eV |
| VBM |
-4.681 eV |
| CBM |
-4.678 eV |
| Work function |
6.238 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.943 |
11.751 |
0.000 |
| yy |
11.751 |
29.943 |
-0.000 |
| xy |
0.000 |
-0.000 |
9.096 |
| Phonon mode at Γ point (THz) |
| -5.616 |
| -3.479 |
| -2.745 |
| -2.745 |
| -2.276 |
| -2.276 |
| -2.043 |
| -2.043 |
| -0.002 |
| 0.006 |
| 0.006 |
| 1.583 |
| 3.254 |
| 3.254 |
| 3.743 |
| 3.743 |
| 4.598 |
| 4.598 |
| 4.853 |
| 4.935 |
| 5.654 |
| 6.407 |
| 6.407 |
| 8.052 |
| Property |
Value |
| from where |
c2db-1268 |
