Co2I6
MatHub2d-545-Co2I6
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.388 |
| Free energy / atom (eV) |
-2.048 |
Lattice Parameters (basic)
| a, b, c (Å): | 7.292 | 7.292 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.322 | 7.322 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.010 eV |
| Vacuum level |
1.761 eV |
| VBM |
-4.010 eV |
| CBM |
-4.010 eV |
| Work function |
5.771 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.010 eV |
| Vacuum level |
1.761 eV |
| VBM |
-4.010 eV |
| CBM |
-4.010 eV |
| Work function |
5.771 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
21.599 |
11.470 |
0.000 |
| yy |
11.470 |
21.599 |
0.000 |
| xy |
0.000 |
0.000 |
5.064 |
| Phonon mode at Γ point (THz) |
| -0.792 |
| -0.107 |
| -0.107 |
| -0.018 |
| 0.334 |
| 0.334 |
| 0.573 |
| 0.927 |
| 0.927 |
| 1.073 |
| 1.073 |
| 1.099 |
| 1.099 |
| 1.640 |
| 2.119 |
| 2.119 |
| 2.395 |
| 2.395 |
| 2.475 |
| 2.539 |
| 2.539 |
| 3.024 |
| 3.169 |
| 3.354 |
| Property |
Value |
| from where |
c2db-1237 |
