As2I6

MatHub2d-57-As2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.24
Free energy (eV) -20.047
Free energy / atom (eV) -2.506

Lattice Parameters (basic)

a, b, c (Å): 7.298 7.298 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.291 7.291 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2I6
Property Value
Band gap 2.24 eV
E-fermi -4.140 eV
Vacuum level 1.824 eV
VBM -4.409 eV
CBM -2.165 eV
Work function 5.964 eV
Direct gap No

Density of States (DOS)

As2I6



Electronic band structure with SOC (PBE+SOC)

As2I6
Property Value
Band gap 1.96 eV
E-fermi -3.948 eV
VBM -4.198 eV
CBM -2.233 eV
Free energy (eV) -20.951
Free energy / atom (eV) -2.619

Vacuum potential

As2I6
Property Value
Band gap 2.24 eV
E-fermi -4.140 eV
Vacuum level 1.824 eV
VBM -4.409 eV
CBM -2.165 eV
Work function 5.964 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.069 4.699 -0.000
yy 4.699 18.069 0.000
xy -0.000 0.000 6.685
Phonon mode at Γ point (THz)
-0.003
-0.003
0.000
0.672
1.061
1.061
1.147
1.593
1.623
1.623
1.865
2.291
2.291
2.730
2.730
2.932
2.932
3.200
3.306
3.323
3.323
4.648
4.648
6.142

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 17.94 18.40 -3.33 -2.74 -4.33 -6.57
electron -3.80 -4.01 7.79 7.19

Other Properties

Property Value
from where c2db-1101