As2I6

MatHub2d-56-As2I6

Basic properties

Property Value
Space group (150, 'P321')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.22
Free energy (eV) -19.753
Free energy / atom (eV) -2.469

Lattice Parameters (basic)

a, b, c (Å): 7.785 7.785 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.776 7.776 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2I6
Property Value
Band gap 2.22 eV
E-fermi -4.552 eV
Vacuum level 1.638 eV
VBM -4.838 eV
CBM -2.617 eV
Work function 6.190 eV
Direct gap Yes

Density of States (DOS)

As2I6



Vacuum potential

As2I6
Property Value
Band gap 2.22 eV
E-fermi -4.552 eV
Vacuum level 1.638 eV
VBM -4.838 eV
CBM -2.617 eV
Work function 6.190 eV

Elastic constant

Cij (N/m) xx yy xy
xx 0.793 2.747 -0.000
yy 2.747 0.793 -0.000
xy -0.000 -0.000 -0.977
Phonon mode at Γ point (THz)
-0.011
-0.011
-0.007
0.109
0.109
0.305
0.305
0.542
0.608
0.731
0.954
0.954
1.845
1.845
1.865
1.865
2.446
2.567
6.018
6.018
6.080
6.244
6.244
6.412

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1223