Cl6Fe2
MatHub2d-475-Cl6Fe2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.556 |
| Free energy / atom (eV) |
-3.694 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.909 | 5.909 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.183 | 6.183 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.061 eV |
| Vacuum level |
1.602 eV |
| VBM |
-6.312 eV |
| CBM |
-4.295 eV |
| Work function |
7.663 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.99 eV |
| E-fermi |
-6.074 eV |
| VBM |
-6.300 eV |
| CBM |
-4.305 eV |
| Free energy (eV) |
-29.576 |
| Free energy / atom (eV) |
-3.697 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.061 eV |
| Vacuum level |
1.602 eV |
| VBM |
-6.312 eV |
| CBM |
-4.295 eV |
| Work function |
7.663 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
30.178 |
5.671 |
0.000 |
| yy |
5.671 |
30.178 |
0.000 |
| xy |
0.000 |
0.000 |
12.253 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.002 |
| 3.423 |
| 3.423 |
| 3.641 |
| 4.361 |
| 4.361 |
| 4.439 |
| 4.439 |
| 4.473 |
| 4.900 |
| 5.228 |
| 5.332 |
| 5.332 |
| 5.534 |
| 5.534 |
| 5.894 |
| 5.894 |
| 6.089 |
| 6.089 |
| 6.223 |
| 6.561 |
| 7.559 |
| Property |
Value |
| from where |
c2db-1130 |
