Al2Te2

MatHub2d-42-Al2Te2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.84
Free energy (eV) -15.280
Free energy / atom (eV) -3.820

Lattice Parameters (basic)

a, b, c (Å): 4.115 4.115 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.117 4.117 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2Te2
Property Value
Band gap 1.84 eV
E-fermi -2.517 eV
Vacuum level 2.569 eV
VBM -2.742 eV
CBM -0.901 eV
Work function 5.086 eV
Direct gap No

Density of States (DOS)

Al2Te2



Electronic band structure with SOC (PBE+SOC)

Al2Te2
Property Value
Band gap 1.76 eV
E-fermi -2.406 eV
VBM -2.675 eV
CBM -0.913 eV
Free energy (eV) -15.464
Free energy / atom (eV) -3.866

Vacuum potential

Al2Te2
Property Value
Band gap 1.84 eV
E-fermi -2.517 eV
Vacuum level 2.569 eV
VBM -2.742 eV
CBM -0.901 eV
Work function 5.086 eV

Elastic constant

Cij (N/m) xx yy xy
xx 57.564 13.405 0.000
yy 13.405 57.564 -0.000
xy 0.000 -0.000 22.079
Phonon mode at Γ point (THz)
-0.001
0.001
0.001
1.386
1.386
2.792
7.488
7.488
7.537
7.537
8.270
12.704

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1601