Co2Se2
MatHub2d-1761-Co2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.056 |
| Free energy / atom (eV) |
-4.014 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.646 | 3.646 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.168 | 4.168 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.986 eV |
| Vacuum level |
1.779 eV |
| VBM |
-4.284 eV |
| CBM |
-3.568 eV |
| Work function |
5.765 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.63 eV |
| E-fermi |
-3.981 eV |
| VBM |
-4.204 eV |
| CBM |
-3.569 eV |
| Free energy (eV) |
-16.118 |
| Free energy / atom (eV) |
-4.029 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.986 eV |
| Vacuum level |
1.779 eV |
| VBM |
-4.284 eV |
| CBM |
-3.568 eV |
| Work function |
5.765 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.191 |
9.117 |
0.000 |
| yy |
9.117 |
27.191 |
0.000 |
| xy |
0.000 |
0.000 |
8.253 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.003 |
| 2.743 |
| 2.743 |
| 3.167 |
| 3.167 |
| 3.750 |
| 4.198 |
| 4.257 |
| 4.257 |
| 5.705 |
| Property |
Value |
| from where |
c2db-738 |
