Cl2Co1
MatHub2d-398-Cl2Co1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.456 |
| Free energy / atom (eV) |
-3.152 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.376 | 3.376 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.407 | 3.407 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.537 eV |
| Vacuum level |
2.006 eV |
| VBM |
-4.540 eV |
| CBM |
-4.537 eV |
| Work function |
6.543 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.537 eV |
| Vacuum level |
2.006 eV |
| VBM |
-4.540 eV |
| CBM |
-4.537 eV |
| Work function |
6.543 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.002 |
20.424 |
-0.000 |
| yy |
20.424 |
41.002 |
-0.000 |
| xy |
-0.000 |
-0.000 |
10.289 |
| Phonon mode at Γ point (THz) |
| -5.512 |
| -5.512 |
| -2.778 |
| -2.778 |
| -0.085 |
| 0.008 |
| 0.008 |
| 2.164 |
| 7.192 |
| Property |
Value |
| from where |
c2db-987 |
