Ni1O1
MatHub2d-1826-Ni1O1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.02 |
| Free energy (eV) |
-8.913 |
| Free energy / atom (eV) |
-4.457 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.728 | 2.728 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.750 | 2.750 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.02 eV |
| E-fermi |
-4.313 eV |
| Vacuum level |
0.871 eV |
| VBM |
-4.319 eV |
| CBM |
-4.304 eV |
| Work function |
5.183 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.02 eV |
| E-fermi |
-4.313 eV |
| Vacuum level |
0.871 eV |
| VBM |
-4.319 eV |
| CBM |
-4.304 eV |
| Work function |
5.183 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
114.040 |
52.340 |
0.000 |
| yy |
52.340 |
114.040 |
0.000 |
| xy |
0.000 |
0.000 |
15.632 |
| Phonon mode at Γ point (THz) |
| -0.027 |
| -0.027 |
| -0.017 |
| 5.832 |
| 11.435 |
| 11.435 |
| Property |
Value |
| from where |
c2db-779 |
