Br2Rh1
MatHub2d-184-Br2Rh1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.696 |
| Free energy / atom (eV) |
-2.565 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.725 | 3.725 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.729 | 3.729 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.030 eV |
| Vacuum level |
2.220 eV |
| VBM |
-4.031 eV |
| CBM |
-4.028 eV |
| Work function |
6.251 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.030 eV |
| Vacuum level |
2.220 eV |
| VBM |
-4.031 eV |
| CBM |
-4.028 eV |
| Work function |
6.251 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.515 |
16.263 |
-0.000 |
| yy |
16.263 |
27.515 |
-0.000 |
| xy |
-0.000 |
-0.000 |
5.626 |
| Phonon mode at Γ point (THz) |
| -4.405 |
| -4.405 |
| -2.477 |
| -1.371 |
| -1.371 |
| 0.007 |
| 0.010 |
| 0.010 |
| 4.068 |
| Property |
Value |
| from where |
c2db-1049 |
