In2Te2

MatHub2d-804-In2Te2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.25
Free energy (eV) -12.546
Free energy / atom (eV) -3.137

Lattice Parameters (basic)

a, b, c (Å): 4.379 4.379 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.385 4.385 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2Te2
Property Value
Band gap 1.25 eV
E-fermi -2.416 eV
Vacuum level 2.680 eV
VBM -2.651 eV
CBM -1.399 eV
Work function 5.096 eV
Direct gap No

Density of States (DOS)

In2Te2



Electronic band structure with SOC (PBE+SOC)

In2Te2
Property Value
Band gap 1.17 eV
E-fermi -2.266 eV
VBM -2.555 eV
CBM -1.384 eV
Free energy (eV) -12.825
Free energy / atom (eV) -3.206

Vacuum potential

In2Te2
Property Value
Band gap 1.25 eV
E-fermi -2.416 eV
Vacuum level 2.680 eV
VBM -2.651 eV
CBM -1.399 eV
Work function 5.096 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.122 10.642 -0.000
yy 10.642 40.122 0.000
xy -0.000 0.000 14.740
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
0.955
0.955
2.377
3.951
3.951
4.061
4.061
4.569
5.851

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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