Br2Fe1
MatHub2d-145-Br2Fe1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.997 |
| Free energy / atom (eV) |
-3.666 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.572 | 3.572 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.714 | 3.714 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.867 eV |
| Vacuum level |
1.728 eV |
| VBM |
-5.152 eV |
| CBM |
-2.863 eV |
| Work function |
6.594 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
2.20 eV |
| E-fermi |
-4.703 eV |
| VBM |
-4.995 eV |
| CBM |
-2.797 eV |
| Free energy (eV) |
-11.029 |
| Free energy / atom (eV) |
-3.676 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.867 eV |
| Vacuum level |
1.728 eV |
| VBM |
-5.152 eV |
| CBM |
-2.863 eV |
| Work function |
6.594 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.660 |
14.871 |
0.000 |
| yy |
14.871 |
29.660 |
0.000 |
| xy |
0.000 |
0.000 |
7.394 |
| Phonon mode at Γ point (THz) |
| -4.489 |
| -4.489 |
| -2.576 |
| -1.693 |
| -1.693 |
| 0.007 |
| 0.007 |
| 0.024 |
| 4.039 |
| Property |
Value |
| from where |
c2db-996 |
