Br6Fe2
MatHub2d-218-Br6Fe2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.028 |
| Free energy / atom (eV) |
-3.129 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.728 | 6.728 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.773 | 6.773 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.144 eV |
| Vacuum level |
1.292 eV |
| VBM |
-5.387 eV |
| CBM |
-4.207 eV |
| Work function |
6.436 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.06 eV |
| E-fermi |
-5.025 eV |
| VBM |
-5.279 eV |
| CBM |
-4.218 eV |
| Free energy (eV) |
-25.228 |
| Free energy / atom (eV) |
-3.153 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.144 eV |
| Vacuum level |
1.292 eV |
| VBM |
-5.387 eV |
| CBM |
-4.207 eV |
| Work function |
6.436 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
20.373 |
2.878 |
-0.000 |
| yy |
2.878 |
20.373 |
-0.000 |
| xy |
-0.000 |
-0.000 |
8.747 |
| Phonon mode at Γ point (THz) |
| -2.314 |
| -1.363 |
| -0.703 |
| -0.703 |
| -0.005 |
| 0.034 |
| 0.034 |
| 0.896 |
| 0.896 |
| 1.708 |
| 1.708 |
| 1.887 |
| 2.728 |
| 2.728 |
| 2.895 |
| 2.895 |
| 3.258 |
| 3.258 |
| 3.562 |
| 3.607 |
| 3.719 |
| 3.719 |
| 4.032 |
| 4.056 |
| Property |
Value |
| from where |
c2db-1251 |
