Cl2Fe1
MatHub2d-403-Cl2Fe1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.983 |
| Free energy / atom (eV) |
-3.994 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.498 | 3.498 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.600 | 3.600 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.104 eV |
| Vacuum level |
1.798 eV |
| VBM |
-4.105 eV |
| CBM |
-4.102 eV |
| Work function |
5.902 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.104 eV |
| Vacuum level |
1.798 eV |
| VBM |
-4.105 eV |
| CBM |
-4.102 eV |
| Work function |
5.902 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.599 |
14.566 |
0.000 |
| yy |
14.566 |
40.599 |
0.000 |
| xy |
0.000 |
0.000 |
13.016 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.014 |
| -0.007 |
| 3.403 |
| 3.403 |
| 4.118 |
| 4.659 |
| 4.659 |
| 5.614 |
| Property |
Value |
| from where |
JVASP-6055 |
