Cl6Ga2

MatHub2d-477-Cl6Ga2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.13
Free energy (eV) -25.779
Free energy / atom (eV) -3.222

Lattice Parameters (basic)

a, b, c (Å): 6.161 6.161 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.067 6.067 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Ga2
Property Value
Band gap 4.13 eV
E-fermi -6.059 eV
Vacuum level 1.561 eV
VBM -6.337 eV
CBM -2.204 eV
Work function 7.619 eV
Direct gap No

Density of States (DOS)

Cl6Ga2



Vacuum potential

Cl6Ga2
Property Value
Band gap 4.13 eV
E-fermi -6.059 eV
Vacuum level 1.561 eV
VBM -6.337 eV
CBM -2.204 eV
Work function 7.619 eV

Elastic constant

Cij (N/m) xx yy xy
xx 36.153 13.889 0.000
yy 13.889 36.153 0.000
xy 0.000 0.000 11.132
Phonon mode at Γ point (THz)
-0.024
-0.024
-0.014
2.664
2.770
2.770
3.455
3.811
3.811
4.254
4.868
4.868
5.504
5.504
6.798
6.798
7.053
7.053
8.018
8.669
8.674
9.348
9.348
10.133

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1134