Cr1I2
MatHub2d-552-Cr1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.160 |
| Free energy / atom (eV) |
-3.387 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.116 | 4.116 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.147 | 4.147 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.861 eV |
| Vacuum level |
2.338 eV |
| VBM |
-1.861 eV |
| CBM |
-1.860 eV |
| Work function |
4.199 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.861 eV |
| Vacuum level |
2.338 eV |
| VBM |
-1.861 eV |
| CBM |
-1.860 eV |
| Work function |
4.199 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.473 |
7.513 |
-0.000 |
| yy |
7.513 |
25.473 |
-0.000 |
| xy |
-0.000 |
-0.000 |
8.980 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.003 |
| 1.690 |
| 1.690 |
| 2.636 |
| 3.822 |
| 3.822 |
| 4.025 |
| Property |
Value |
| from where |
c2db-867 |
