Ga2I6

MatHub2d-612-Ga2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.52
Free energy (eV) -18.041
Free energy / atom (eV) -2.255

Lattice Parameters (basic)

a, b, c (Å): 7.133 7.133 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.103 7.103 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2I6
Property Value
Band gap 1.52 eV
E-fermi -3.984 eV
Vacuum level 1.889 eV
VBM -4.258 eV
CBM -2.743 eV
Work function 5.872 eV
Direct gap No

Density of States (DOS)

Ga2I6



Vacuum potential

Ga2I6
Property Value
Band gap 1.52 eV
E-fermi -3.984 eV
Vacuum level 1.889 eV
VBM -4.258 eV
CBM -2.743 eV
Work function 5.872 eV

Elastic constant

Cij (N/m) xx yy xy
xx 22.134 8.741 -0.000
yy 8.741 22.134 -0.000
xy -0.000 -0.000 6.697
Phonon mode at Γ point (THz)
-0.005
-0.002
-0.002
1.206
1.206
1.498
1.533
1.759
1.759
1.998
1.998
2.026
2.851
2.851
2.874
2.874
3.350
3.570
3.591
3.634
3.634
4.736
4.736
6.072

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1135