Al2Cl6

MatHub2d-33-Al2Cl6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 5.53
Free energy (eV) -30.609
Free energy / atom (eV) -3.826

Lattice Parameters (basic)

a, b, c (Å): 6.034 6.034 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.018 6.018 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2Cl6
Property Value
Band gap 5.53 eV
E-fermi -6.039 eV
Vacuum level 1.644 eV
VBM -6.274 eV
CBM -0.742 eV
Work function 7.684 eV
Direct gap Yes

Density of States (DOS)

Al2Cl6



Electronic band structure with SOC (PBE+SOC)

Al2Cl6
Property Value
Band gap 5.53 eV
E-fermi -6.025 eV
VBM -6.285 eV
CBM -0.756 eV
Free energy (eV) -30.618
Free energy / atom (eV) -3.827

Vacuum potential

Al2Cl6
Property Value
Band gap 5.53 eV
E-fermi -6.039 eV
Vacuum level 1.644 eV
VBM -6.274 eV
CBM -0.742 eV
Work function 7.684 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.126 12.627 0.000
yy 12.627 41.126 -0.000
xy 0.000 -0.000 14.249
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.003
3.186
3.186
3.882
4.600
4.783
4.783
5.011
5.472
5.472
6.936
6.936
7.364
7.364
8.679
8.681
8.744
8.948
8.948
11.097
11.097
14.159

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 40.55 40.09 -2.49 -2.37 -10.58 -11.60
electron -3.73 -2.38 10.53 25.52

Other Properties

Property Value
from where c2db-1097