Cl2Hf2N2
MatHub2d-411-Cl2Hf2N2
Property |
Value |
Space group |
(164, 'P-3m1') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
2.33 |
Free energy (eV) |
-51.444 |
Free energy / atom (eV) |
-8.574 |
Lattice Parameters (basic)
a, b, c (Å): | 3.578 | 3.578 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.589 | 3.589 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
2.33 eV |
E-fermi |
-3.500 eV |
Vacuum level |
2.698 eV |
VBM |
-3.757 eV |
CBM |
-1.425 eV |
Work function |
6.197 eV |
Direct gap |
No |
Property |
Value |
Band gap |
2.33 eV |
E-fermi |
-3.488 eV |
VBM |
-3.765 eV |
CBM |
-1.435 eV |
Free energy (eV) |
-52.731 |
Free energy / atom (eV) |
-8.788 |
Property |
Value |
Band gap |
2.33 eV |
E-fermi |
-3.500 eV |
Vacuum level |
2.698 eV |
VBM |
-3.757 eV |
CBM |
-1.425 eV |
Work function |
6.197 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
159.368 |
74.112 |
0.000 |
yy |
74.112 |
159.368 |
-0.000 |
xy |
0.000 |
-0.000 |
42.628 |
Phonon mode at Γ point (THz) |
-0.001 |
-0.001 |
-0.000 |
3.114 |
3.114 |
4.166 |
4.166 |
4.242 |
4.242 |
4.549 |
7.680 |
8.076 |
15.896 |
15.896 |
17.814 |
18.326 |
18.326 |
19.117 |
Property |
Value |
from where |
JVASP-27758 |