Ga2I6

MatHub2d-613-Ga2I6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.34
Free energy (eV) -16.498
Free energy / atom (eV) -2.062

Lattice Parameters (basic)

a, b, c (Å): 7.336 7.336 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.315 7.315 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2I6
Property Value
Band gap 0.34 eV
E-fermi -3.938 eV
Vacuum level 1.797 eV
VBM -4.112 eV
CBM -3.770 eV
Work function 5.735 eV
Direct gap Yes

Density of States (DOS)

Ga2I6



Electronic band structure with SOC (PBE+SOC)

Ga2I6
Property Value
Band gap 0.09 eV
E-fermi -3.697 eV
VBM -3.740 eV
CBM -3.651 eV
Free energy (eV) -17.502
Free energy / atom (eV) -2.188

Vacuum potential

Ga2I6
Property Value
Band gap 0.34 eV
E-fermi -3.938 eV
Vacuum level 1.797 eV
VBM -4.112 eV
CBM -3.770 eV
Work function 5.735 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.855 -4.453 0.000
yy -4.453 11.855 0.000
xy 0.000 0.000 8.154
Phonon mode at Γ point (THz)
-1.850
-1.850
-0.670
-0.594
-0.594
-0.007
-0.004
-0.004
1.026
1.310
2.202
2.202
2.226
2.226
2.751
2.751
3.158
3.192
3.338
3.338
3.715
4.394
4.394
5.635

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1259