Cl6In2

MatHub2d-482-Cl6In2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.86
Free energy (eV) -25.037
Free energy / atom (eV) -3.130

Lattice Parameters (basic)

a, b, c (Å): 6.575 6.575 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.551 6.551 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6In2
Property Value
Band gap 3.86 eV
E-fermi -6.282 eV
Vacuum level 1.572 eV
VBM -6.574 eV
CBM -2.709 eV
Work function 7.854 eV
Direct gap No

Density of States (DOS)

Cl6In2



Electronic band structure with SOC (PBE+SOC)

Cl6In2
Property Value
Band gap 3.86 eV
E-fermi -6.354 eV
VBM -6.573 eV
CBM -2.713 eV
Free energy (eV) -25.106
Free energy / atom (eV) -3.138

Vacuum potential

Cl6In2
Property Value
Band gap 3.86 eV
E-fermi -6.282 eV
Vacuum level 1.572 eV
VBM -6.574 eV
CBM -2.709 eV
Work function 7.854 eV

Elastic constant

Cij (N/m) xx yy xy
xx 22.519 9.792 -0.000
yy 9.792 22.519 -0.000
xy -0.000 -0.000 6.363
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
1.920
2.100
2.100
2.617
3.056
3.093
3.093
3.776
3.776
4.924
4.924
6.018
6.018
6.522
6.522
7.184
7.645
7.774
8.178
8.178
8.521

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 22.35 22.12 -1.32 -1.45 -8.35 -6.79
electron -4.90 -5.10 27.11 24.78

Other Properties

Property Value
from where c2db-1144