I2Mo2N2
MatHub2d-1518-I2Mo2N2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.471 |
| Free energy / atom (eV) |
-6.245 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.482 | 4.063 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.568 | 4.091 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.433 eV |
| Vacuum level |
3.134 eV |
| VBM |
-1.435 eV |
| CBM |
-1.432 eV |
| Work function |
4.567 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.433 eV |
| Vacuum level |
3.134 eV |
| VBM |
-1.435 eV |
| CBM |
-1.432 eV |
| Work function |
4.567 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.390 |
-5.840 |
0.000 |
| yy |
-5.840 |
181.809 |
0.000 |
| xy |
0.000 |
0.000 |
20.965 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-230 |
