Br6Fe2
MatHub2d-217-Br6Fe2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.877 |
| Free energy / atom (eV) |
-3.235 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.293 | 6.293 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.448 | 6.448 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.152 eV |
| Vacuum level |
1.455 eV |
| VBM |
-5.399 eV |
| CBM |
-3.864 eV |
| Work function |
6.607 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.45 eV |
| E-fermi |
-5.037 eV |
| VBM |
-5.311 eV |
| CBM |
-3.860 eV |
| Free energy (eV) |
-26.070 |
| Free energy / atom (eV) |
-3.259 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.152 eV |
| Vacuum level |
1.455 eV |
| VBM |
-5.399 eV |
| CBM |
-3.864 eV |
| Work function |
6.607 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.845 |
6.453 |
-0.000 |
| yy |
6.453 |
27.845 |
-0.000 |
| xy |
-0.000 |
-0.000 |
10.696 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.003 |
| 2.202 |
| 2.202 |
| 2.324 |
| 2.942 |
| 2.988 |
| 2.988 |
| 3.073 |
| 3.073 |
| 3.505 |
| 3.587 |
| 3.587 |
| 3.880 |
| 3.880 |
| 4.280 |
| 4.342 |
| 5.278 |
| 5.286 |
| 5.286 |
| 5.633 |
| 5.633 |
| 6.388 |
| Property |
Value |
| from where |
c2db-1129 |
