Cl6In2

MatHub2d-481-Cl6In2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.94
Free energy (eV) -24.197
Free energy / atom (eV) -3.025

Lattice Parameters (basic)

a, b, c (Å): 6.901 6.901 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.875 6.875 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6In2
Property Value
Band gap 2.94 eV
E-fermi -6.119 eV
Vacuum level 1.471 eV
VBM -6.384 eV
CBM -3.445 eV
Work function 7.590 eV
Direct gap Yes

Density of States (DOS)

Cl6In2



Electronic band structure with SOC (PBE+SOC)

Cl6In2
Property Value
Band gap 2.94 eV
E-fermi -6.171 eV
VBM -6.391 eV
CBM -3.450 eV
Free energy (eV) -24.266
Free energy / atom (eV) -3.033

Vacuum potential

Cl6In2
Property Value
Band gap 2.94 eV
E-fermi -6.119 eV
Vacuum level 1.471 eV
VBM -6.384 eV
CBM -3.445 eV
Work function 7.590 eV

Elastic constant

Cij (N/m) xx yy xy
xx 8.807 -9.497 0.000
yy -9.497 8.807 0.000
xy 0.000 0.000 9.152
Phonon mode at Γ point (THz)
-2.090
-0.780
-0.780
-0.005
-0.005
0.002
0.721
2.175
3.388
3.388
4.029
4.029
4.441
4.441
5.035
5.035
6.219
6.219
7.933
8.049
8.049
8.060
8.336
8.575

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1265