Cl6Fe2
MatHub2d-476-Cl6Fe2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.608 |
| Free energy / atom (eV) |
-3.576 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.431 | 6.431 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.447 | 6.447 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.960 eV |
| Vacuum level |
1.362 eV |
| VBM |
-6.208 eV |
| CBM |
-4.478 eV |
| Work function |
7.322 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.68 eV |
| E-fermi |
-5.960 eV |
| VBM |
-6.190 eV |
| CBM |
-4.506 eV |
| Free energy (eV) |
-28.622 |
| Free energy / atom (eV) |
-3.578 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.960 eV |
| Vacuum level |
1.362 eV |
| VBM |
-6.208 eV |
| CBM |
-4.478 eV |
| Work function |
7.322 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.656 |
4.951 |
-0.000 |
| yy |
4.951 |
27.656 |
-0.000 |
| xy |
-0.000 |
-0.000 |
11.352 |
| Phonon mode at Γ point (THz) |
| -3.654 |
| -2.943 |
| -2.138 |
| -2.138 |
| -0.005 |
| 0.036 |
| 0.036 |
| 0.956 |
| 0.956 |
| 2.688 |
| 2.901 |
| 2.901 |
| 3.615 |
| 3.615 |
| 4.387 |
| 4.387 |
| 5.055 |
| 5.055 |
| 5.173 |
| 5.743 |
| 5.773 |
| 5.802 |
| 5.802 |
| 6.728 |
| Property |
Value |
| from where |
c2db-1253 |
