C4
MatHub2d-1748-C4
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.854 |
| Free energy / atom (eV) |
-8.713 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.451 | 3.451 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.447 | 3.447 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.862 eV |
| Vacuum level |
0.994 eV |
| VBM |
-3.867 eV |
| CBM |
-3.852 eV |
| Work function |
4.855 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.862 eV |
| Vacuum level |
0.994 eV |
| VBM |
-3.867 eV |
| CBM |
-3.852 eV |
| Work function |
4.855 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
300.795 |
48.096 |
0.000 |
| yy |
48.096 |
300.795 |
-0.000 |
| xy |
0.000 |
-0.000 |
48.771 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.002 |
| 17.211 |
| 17.211 |
| 20.851 |
| 27.993 |
| 33.403 |
| 35.543 |
| 35.543 |
| 48.247 |
| 52.515 |
| Property |
Value |
| from where |
sz.tsinghua-105 |
