Al2I6

MatHub2d-35-Al2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.42
Free energy (eV) -21.532
Free energy / atom (eV) -2.692

Lattice Parameters (basic)

a, b, c (Å): 7.075 7.075 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.069 7.069 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2I6
Property Value
Band gap 2.42 eV
E-fermi -4.007 eV
Vacuum level 1.942 eV
VBM -4.244 eV
CBM -1.827 eV
Work function 5.949 eV
Direct gap No

Density of States (DOS)

Al2I6



Vacuum potential

Al2I6
Property Value
Band gap 2.42 eV
E-fermi -4.007 eV
Vacuum level 1.942 eV
VBM -4.244 eV
CBM -1.827 eV
Work function 5.949 eV

Elastic constant

Cij (N/m) xx yy xy
xx 26.402 7.914 0.000
yy 7.914 26.402 0.000
xy 0.000 0.000 9.244
Phonon mode at Γ point (THz)
-0.004
-0.003
0.001
1.399
1.399
1.677
2.102
2.102
2.139
2.264
2.264
2.487
2.989
2.989
3.317
3.317
3.550
3.673
5.459
6.048
6.048
7.528
7.528
9.722

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1098