I7Ta3Te1

MatHub2d-793-I7Ta3Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.80
Free energy (eV) -48.962
Free energy / atom (eV) -4.451

Lattice Parameters (basic)

a, b, c (Å): 7.646 7.646 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.705 7.705 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I7Ta3Te1
Property Value
Band gap 0.80 eV
E-fermi -2.333 eV
Vacuum level 2.589 eV
VBM -2.608 eV
CBM -1.811 eV
Work function 4.921 eV
Direct gap Yes

Density of States (DOS)

I7Ta3Te1



Electronic band structure with SOC (PBE+SOC)

I7Ta3Te1
Property Value
Band gap 0.76 eV
E-fermi -2.326 eV
VBM -2.579 eV
CBM -1.820 eV
Free energy (eV) -52.186
Free energy / atom (eV) -4.744

Vacuum potential

I7Ta3Te1
Property Value
Band gap 0.80 eV
E-fermi -2.333 eV
Vacuum level 2.589 eV
VBM -2.608 eV
CBM -1.811 eV
Work function 4.921 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.916 14.105 -0.000
yy 14.105 55.916 0.000
xy -0.000 0.000 20.905
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
1.469
1.469
1.811
1.811
1.897
2.443
2.443
2.512
2.739
2.739
2.769
2.794
2.939
3.010
3.010
3.204
3.204
3.743
3.743
3.805
3.960
4.126
4.126
4.308
4.769
4.769
5.263
5.372
5.372
6.470

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 56.52 56.67 -2.12 -1.20 -10.73 -33.35
electron -1.11 -1.00 179.77 222.77

Other Properties

Property Value
from where JVASP-6799