N2Y1
MatHub2d-861-N2Y1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-21.219 |
| Free energy / atom (eV) |
-7.073 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.757 | 3.757 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.766 | 3.766 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-4.665 eV |
| Vacuum level |
0.912 eV |
| VBM |
-4.671 eV |
| CBM |
-4.658 eV |
| Work function |
5.577 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-4.665 eV |
| Vacuum level |
0.912 eV |
| VBM |
-4.671 eV |
| CBM |
-4.658 eV |
| Work function |
5.577 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-230.374 |
322.293 |
0.000 |
| yy |
322.293 |
-230.374 |
-0.000 |
| xy |
0.000 |
-0.000 |
-276.333 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 3.293 |
| 3.293 |
| 7.617 |
| 9.228 |
| 10.356 |
| 10.356 |
| Property |
Value |
| from where |
sz.tsinghua-120 |
