N2Nb1
MatHub2d-852-N2Nb1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.198 |
| Free energy / atom (eV) |
-8.399 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.358 | 3.358 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.362 | 3.362 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.769 eV |
| Vacuum level |
1.944 eV |
| VBM |
-2.771 eV |
| CBM |
-2.766 eV |
| Work function |
4.713 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.769 eV |
| Vacuum level |
1.944 eV |
| VBM |
-2.771 eV |
| CBM |
-2.766 eV |
| Work function |
4.713 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
128.272 |
76.154 |
-0.000 |
| yy |
76.154 |
128.272 |
-0.000 |
| xy |
-0.000 |
-0.000 |
26.059 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.011 |
| -0.002 |
| 12.919 |
| 14.585 |
| 14.585 |
| 14.599 |
| 14.599 |
| 20.283 |
| Property |
Value |
| from where |
sz.tsinghua-68 |
