Cr2S2
MatHub2d-1764-Cr2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.045 |
| Free energy / atom (eV) |
-6.261 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.454 | 3.454 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.690 | 4.690 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.587 eV |
| Vacuum level |
1.391 eV |
| VBM |
-3.593 eV |
| CBM |
-3.580 eV |
| Work function |
4.977 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.587 eV |
| Vacuum level |
1.391 eV |
| VBM |
-3.593 eV |
| CBM |
-3.580 eV |
| Work function |
4.977 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
20.307 |
0.093 |
0.000 |
| yy |
0.093 |
20.307 |
0.000 |
| xy |
0.000 |
0.000 |
16.450 |
| Phonon mode at Γ point (THz) |
| -3.485 |
| -3.485 |
| -0.030 |
| -0.030 |
| -0.014 |
| 2.346 |
| 2.346 |
| 3.798 |
| 5.797 |
| 5.902 |
| 5.902 |
| 5.903 |
| Property |
Value |
| from where |
c2db-743 |
