Cl6Ga2

MatHub2d-478-Cl6Ga2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.71
Free energy (eV) -24.368
Free energy / atom (eV) -3.046

Lattice Parameters (basic)

a, b, c (Å): 6.470 6.470 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.410 6.410 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Ga2
Property Value
Band gap 2.71 eV
E-fermi -5.909 eV
Vacuum level 1.440 eV
VBM -6.174 eV
CBM -3.460 eV
Work function 7.349 eV
Direct gap No

Density of States (DOS)

Cl6Ga2



Electronic band structure with SOC (PBE+SOC)

Cl6Ga2
Property Value
Band gap 2.70 eV
E-fermi -5.938 eV
VBM -6.169 eV
CBM -3.466 eV
Free energy (eV) -24.386
Free energy / atom (eV) -3.048

Vacuum potential

Cl6Ga2
Property Value
Band gap 2.71 eV
E-fermi -5.909 eV
Vacuum level 1.440 eV
VBM -6.174 eV
CBM -3.460 eV
Work function 7.349 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.022 -20.109 -0.000
yy -20.109 9.022 -0.000
xy -0.000 -0.000 14.565
Phonon mode at Γ point (THz)
-2.802
-2.802
-2.702
-0.027
-0.027
-0.001
1.332
2.596
4.071
4.071
4.093
4.093
5.298
5.298
5.527
5.527
6.535
6.535
8.682
9.133
9.133
9.138
9.169
10.027

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1258