Ca2N1
MatHub2d-388-Ca2N1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.729 |
| Free energy / atom (eV) |
-4.576 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.620 | 3.620 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.617 | 3.617 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.956 eV |
| Vacuum level |
1.655 eV |
| VBM |
-1.957 eV |
| CBM |
-1.952 eV |
| Work function |
3.610 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.956 eV |
| Vacuum level |
1.655 eV |
| VBM |
-1.957 eV |
| CBM |
-1.952 eV |
| Work function |
3.610 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
62.427 |
16.392 |
-0.000 |
| yy |
16.392 |
62.427 |
0.000 |
| xy |
-0.000 |
0.000 |
23.018 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.004 |
| 4.775 |
| 4.775 |
| 8.400 |
| 8.954 |
| 8.954 |
| 9.245 |
| Property |
Value |
| from where |
sz.tsinghua-6 |
