Cr2Se2
MatHub2d-1765-Cr2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.413 |
| Free energy / atom (eV) |
-4.853 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.521 | 3.521 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.536 | 3.536 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.434 eV |
| Vacuum level |
1.943 eV |
| VBM |
-2.440 eV |
| CBM |
-2.425 eV |
| Work function |
4.377 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.434 eV |
| Vacuum level |
1.943 eV |
| VBM |
-2.440 eV |
| CBM |
-2.425 eV |
| Work function |
4.377 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
61.917 |
65.861 |
0.000 |
| yy |
65.861 |
61.917 |
0.000 |
| xy |
0.000 |
0.000 |
19.669 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.008 |
| -0.008 |
| 2.962 |
| 2.962 |
| 6.746 |
| 6.992 |
| 6.992 |
| 8.126 |
| 8.126 |
| 10.191 |
| 10.696 |
| Property |
Value |
| from where |
c2db-745 |
