Br2Fe1
MatHub2d-144-Br2Fe1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.707 |
| Free energy / atom (eV) |
-3.569 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.606 | 3.606 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.795 | 3.795 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.991 eV |
| Vacuum level |
1.814 eV |
| VBM |
-3.994 eV |
| CBM |
-3.991 eV |
| Work function |
5.805 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.991 eV |
| Vacuum level |
1.814 eV |
| VBM |
-3.994 eV |
| CBM |
-3.991 eV |
| Work function |
5.805 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.508 |
13.616 |
-0.000 |
| yy |
13.616 |
35.508 |
0.000 |
| xy |
-0.000 |
0.000 |
10.946 |
| Phonon mode at Γ point (THz) |
| -0.015 |
| -0.015 |
| -0.001 |
| 2.026 |
| 2.026 |
| 3.037 |
| 3.394 |
| 3.934 |
| 3.934 |
| Property |
Value |
| from where |
c2db-871 |
