Ba2N1
MatHub2d-101-Ba2N1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.839 |
| Free energy / atom (eV) |
-4.280 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.972 | 3.972 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.017 | 4.017 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.515 eV |
| Vacuum level |
1.675 eV |
| VBM |
-1.517 eV |
| CBM |
-1.514 eV |
| Work function |
3.190 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.515 eV |
| Vacuum level |
1.675 eV |
| VBM |
-1.517 eV |
| CBM |
-1.514 eV |
| Work function |
3.190 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
34.020 |
12.153 |
0.000 |
| yy |
12.153 |
34.020 |
-0.000 |
| xy |
0.000 |
-0.000 |
10.933 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.003 |
| -0.003 |
| 1.734 |
| 1.734 |
| 3.840 |
| 5.959 |
| 5.959 |
| 7.275 |
| Property |
Value |
| from where |
JVASP-27727 |
