Al2I6

MatHub2d-36-Al2I6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.15
Free energy (eV) -19.882
Free energy / atom (eV) -2.485

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): 7.294 7.294 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2I6
Property Value
Band gap 1.15 eV
E-fermi -3.791 eV
Vacuum level 1.842 eV
VBM -4.071 eV
CBM -2.917 eV
Work function 5.633 eV
Direct gap Yes

Density of States (DOS)

Al2I6



Electronic band structure with SOC (PBE+SOC)

Al2I6
Property Value
Band gap 0.84 eV
E-fermi -3.506 eV
VBM -3.716 eV
CBM -2.872 eV
Free energy (eV) -20.750
Free energy / atom (eV) -2.594

Vacuum potential

Al2I6
Property Value
Band gap 1.15 eV
E-fermi -3.791 eV
Vacuum level 1.842 eV
VBM -4.071 eV
CBM -2.917 eV
Work function 5.633 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.881 -6.116 0.000
yy -6.116 14.881 -0.000
xy 0.000 -0.000 10.498
Phonon mode at Γ point (THz)
-1.410
-1.410
-0.641
-0.003
-0.003
0.004
0.927
0.927
1.363
2.454
2.454
2.471
2.726
2.726
3.585
3.640
3.640
3.988
4.348
4.453
4.453
7.094
7.094
9.529

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1220