Br2Sc1
MatHub2d-187-Br2Sc1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.847 |
| Free energy / atom (eV) |
-4.282 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.765 | 3.765 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.933 | 3.933 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.685 eV |
| Vacuum level |
1.799 eV |
| VBM |
-1.690 eV |
| CBM |
-1.685 eV |
| Work function |
3.484 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.685 eV |
| Vacuum level |
1.799 eV |
| VBM |
-1.690 eV |
| CBM |
-1.685 eV |
| Work function |
3.484 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.852 |
6.160 |
-0.000 |
| yy |
6.160 |
25.852 |
-0.000 |
| xy |
-0.000 |
-0.000 |
9.846 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 2.908 |
| 2.908 |
| 4.067 |
| 5.719 |
| 5.719 |
| 7.651 |
| Property |
Value |
| from where |
c2db-932 |
