Al6I2Te6

MatHub2d-1126-Al6I2Te6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.98
Free energy (eV) -50.999
Free energy / atom (eV) -3.643

Lattice Parameters (basic)

a, b, c (Å): 11.183 4.134 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 11.592 4.151 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al6I2Te6
Property Value
Band gap 1.98 eV
E-fermi -2.447 eV
Vacuum level 2.828 eV
VBM -2.662 eV
CBM -0.681 eV
Work function 5.275 eV
Direct gap No

Density of States (DOS)

Al6I2Te6



Electronic band structure with SOC (PBE+SOC)

Al6I2Te6
Property Value
Band gap 1.92 eV
E-fermi -2.364 eV
VBM -2.622 eV
CBM -0.705 eV
Free energy (eV) -51.811
Free energy / atom (eV) -3.701

Vacuum potential

Al6I2Te6
Property Value
Band gap 1.98 eV
E-fermi -2.447 eV
Vacuum level 2.828 eV
VBM -2.662 eV
CBM -0.681 eV
Work function 5.275 eV

Elastic constant

Cij (N/m) xx yy xy
xx 110.171 8.558 0.000
yy 8.558 80.353 0.000
xy 0.000 0.000 20.555
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6391