I7Se1Ta3

MatHub2d-792-I7Se1Ta3

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.82
Free energy (eV) -49.950
Free energy / atom (eV) -4.541

Lattice Parameters (basic)

a, b, c (Å): 7.602 7.602 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.662 7.662 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I7Se1Ta3
Property Value
Band gap 0.82 eV
E-fermi -2.522 eV
Vacuum level 2.621 eV
VBM -2.744 eV
CBM -1.923 eV
Work function 5.142 eV
Direct gap No

Density of States (DOS)

I7Se1Ta3



Electronic band structure with SOC (PBE+SOC)

I7Se1Ta3
Property Value
Band gap 0.78 eV
E-fermi -2.399 eV
VBM -2.670 eV
CBM -1.888 eV
Free energy (eV) -53.037
Free energy / atom (eV) -4.822

Vacuum potential

I7Se1Ta3
Property Value
Band gap 0.82 eV
E-fermi -2.522 eV
Vacuum level 2.621 eV
VBM -2.744 eV
CBM -1.923 eV
Work function 5.142 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.934 14.441 -0.000
yy 14.441 56.934 0.000
xy -0.000 0.000 21.246
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
1.466
1.466
1.816
1.816
1.901
2.527
2.527
2.559
2.572
2.844
2.922
2.922
3.009
3.048
3.048
3.228
3.228
3.706
3.706
3.899
4.309
4.325
4.371
4.371
5.040
5.040
5.457
5.948
5.948
7.706

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 57.28 57.58 -1.48 -2.48 -19.32 -6.91
electron -1.49 -1.48 96.15 97.37

Other Properties

Property Value
from where JVASP-6796