Cl2Ir1
MatHub2d-416-Cl2Ir1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.991 |
| Free energy / atom (eV) |
-3.330 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.715 | 3.715 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.705 | 3.705 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.956 eV |
| Vacuum level |
1.594 eV |
| VBM |
-2.958 eV |
| CBM |
-2.955 eV |
| Work function |
4.550 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.956 eV |
| Vacuum level |
1.594 eV |
| VBM |
-2.958 eV |
| CBM |
-2.955 eV |
| Work function |
4.550 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
11.686 |
26.147 |
0.000 |
| yy |
26.147 |
11.686 |
0.000 |
| xy |
0.000 |
0.000 |
-7.230 |
| Phonon mode at Γ point (THz) |
| -2.099 |
| -2.099 |
| -0.001 |
| -0.001 |
| -0.001 |
| 5.786 |
| 6.245 |
| 6.245 |
| 6.912 |
| Property |
Value |
| from where |
c2db-892 |
