Br6Mn2
MatHub2d-227-Br6Mn2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.202 |
| Free energy / atom (eV) |
-3.650 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.941 | 6.941 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.097 | 7.097 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.466 eV |
| Vacuum level |
1.235 eV |
| VBM |
-5.467 eV |
| CBM |
-5.466 eV |
| Work function |
6.701 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.466 eV |
| Vacuum level |
1.235 eV |
| VBM |
-5.467 eV |
| CBM |
-5.466 eV |
| Work function |
6.701 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.248 |
8.578 |
-0.000 |
| yy |
8.578 |
28.248 |
0.000 |
| xy |
-0.000 |
0.000 |
9.835 |
| Phonon mode at Γ point (THz) |
| -0.499 |
| -0.055 |
| -0.055 |
| -0.037 |
| 0.812 |
| 0.812 |
| 1.417 |
| 1.527 |
| 1.560 |
| 1.560 |
| 2.367 |
| 2.367 |
| 2.679 |
| 2.679 |
| 3.072 |
| 3.072 |
| 3.318 |
| 3.318 |
| 3.743 |
| 3.761 |
| 3.986 |
| 4.285 |
| 4.687 |
| 4.687 |
| Property |
Value |
| from where |
c2db-1270 |
