Cl8Nb3
MatHub2d-524-Cl8Nb3
| Property |
Value |
| Space group |
(156, 'P3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-54.361 |
| Free energy / atom (eV) |
-4.942 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.787 | 6.787 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.840 | 6.840 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.497 eV |
| Vacuum level |
1.964 eV |
| VBM |
-2.750 eV |
| CBM |
-2.181 eV |
| Work function |
4.461 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.57 eV |
| E-fermi |
-2.539 eV |
| VBM |
-2.770 eV |
| CBM |
-2.204 eV |
| Free energy (eV) |
-54.631 |
| Free energy / atom (eV) |
-4.966 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.497 eV |
| Vacuum level |
1.964 eV |
| VBM |
-2.750 eV |
| CBM |
-2.181 eV |
| Work function |
4.461 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
58.343 |
15.504 |
-0.000 |
| yy |
15.504 |
58.343 |
0.000 |
| xy |
-0.000 |
0.000 |
21.420 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.007 |
| -0.004 |
| 2.865 |
| 2.865 |
| 3.295 |
| 3.466 |
| 3.466 |
| 4.731 |
| 4.731 |
| 4.921 |
| 5.242 |
| 5.458 |
| 5.458 |
| 6.025 |
| 6.025 |
| 6.050 |
| 6.138 |
| 6.709 |
| 6.709 |
| 7.145 |
| 7.145 |
| 7.241 |
| 7.434 |
| 7.768 |
| 7.768 |
| 8.093 |
| 8.456 |
| 8.456 |
| 9.565 |
| 10.036 |
| 10.036 |
| 11.243 |
| Property |
Value |
| from where |
JVASP-6373 |
