Cl6Mo2

MatHub2d-487-Cl6Mo2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -36.482
Free energy / atom (eV) -4.560

Lattice Parameters (basic)

a, b, c (Å): 6.014 6.014 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.396 6.396 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Mo2
Property Value
Band gap 0.00 eV
E-fermi -4.521 eV
Vacuum level 1.643 eV
VBM -4.922 eV
CBM -2.392 eV
Work function 6.163 eV
Direct gap Yes

Density of States (DOS)

Cl6Mo2



Vacuum potential

Cl6Mo2
Property Value
Band gap 0.00 eV
E-fermi -4.521 eV
Vacuum level 1.643 eV
VBM -4.922 eV
CBM -2.392 eV
Work function 6.163 eV

Elastic constant

Cij (N/m) xx yy xy
xx -35.697 -43.967 0.000
yy -43.967 -35.697 -0.000
xy 0.000 -0.000 4.135
Phonon mode at Γ point (THz)
-3.988
-3.988
-0.005
-0.005
-0.001
2.832
2.892
2.892
3.205
3.543
3.890
3.890
5.943
5.943
6.034
6.373
6.373
6.428
6.997
6.997
7.058
7.085
7.085
7.249

Other Properties

Property Value
from where c2db-1155