Cr2Se6
MatHub2d-1455-Cr2Se6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.285 |
| Free energy / atom (eV) |
-4.661 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.838 | 3.475 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 7.391 | 3.435 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.669 eV |
| Vacuum level |
2.276 eV |
| VBM |
-2.671 eV |
| CBM |
-2.667 eV |
| Work function |
4.945 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.669 eV |
| Vacuum level |
2.276 eV |
| VBM |
-2.671 eV |
| CBM |
-2.667 eV |
| Work function |
4.945 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
6.307 |
1.424 |
-0.000 |
| yy |
1.424 |
45.165 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-8.426 |
| Phonon mode at Γ point (THz) |
| -4.173 |
| -2.084 |
| -0.013 |
| -0.003 |
| 0.013 |
| 0.466 |
| 0.573 |
| 0.947 |
| 1.242 |
| 1.585 |
| 1.901 |
| 2.545 |
| 2.802 |
| 3.359 |
| 3.510 |
| 3.799 |
| 4.483 |
| 4.926 |
| 5.092 |
| 5.343 |
| 6.028 |
| 6.754 |
| 9.312 |
| 9.344 |
| Property |
Value |
| from where |
c2db-1732 |
