As2Cl6

MatHub2d-52-As2Cl6

Basic properties

Property Value
Space group (150, 'P321')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.86
Free energy (eV) -26.084
Free energy / atom (eV) -3.261

Lattice Parameters (basic)

a, b, c (Å): 7.496 7.496 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.488 7.488 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2Cl6
Property Value
Band gap 3.86 eV
E-fermi -6.411 eV
Vacuum level 1.120 eV
VBM -6.648 eV
CBM -2.786 eV
Work function 7.532 eV
Direct gap No

Density of States (DOS)

As2Cl6



Vacuum potential

As2Cl6
Property Value
Band gap 3.86 eV
E-fermi -6.411 eV
Vacuum level 1.120 eV
VBM -6.648 eV
CBM -2.786 eV
Work function 7.532 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.400 1.031 -0.000
yy 1.031 1.400 -0.000
xy -0.000 -0.000 0.184
Phonon mode at Γ point (THz)
-0.494
-0.128
-0.017
-0.017
0.008
0.480
0.480
0.714
0.714
0.977
1.361
1.361
4.064
4.064
4.083
4.083
5.241
5.356
10.359
10.359
10.658
10.658
11.492
11.965

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1222