I7Nb3Te1

MatHub2d-791-I7Nb3Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.79
Free energy (eV) -45.012
Free energy / atom (eV) -4.092

Lattice Parameters (basic)

a, b, c (Å): 7.693 7.693 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.739 7.739 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I7Nb3Te1
Property Value
Band gap 0.79 eV
E-fermi -2.287 eV
Vacuum level 1.963 eV
VBM -2.680 eV
CBM -1.889 eV
Work function 4.250 eV
Direct gap No

Density of States (DOS)

I7Nb3Te1



Electronic band structure with SOC (PBE+SOC)

I7Nb3Te1
Property Value
Band gap 0.73 eV
E-fermi -2.177 eV
VBM -2.576 eV
CBM -1.842 eV
Free energy (eV) -46.307
Free energy / atom (eV) -4.210

Vacuum potential

I7Nb3Te1
Property Value
Band gap 0.79 eV
E-fermi -2.287 eV
Vacuum level 1.963 eV
VBM -2.680 eV
CBM -1.889 eV
Work function 4.250 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.538 12.985 0.000
yy 12.985 50.538 0.000
xy 0.000 0.000 18.776
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
1.464
1.464
1.802
1.802
2.002
2.431
2.486
2.486
2.647
2.771
2.796
2.796
2.912
3.092
3.092
3.138
3.138
3.680
3.786
3.786
4.230
4.900
4.900
5.358
5.816
5.816
6.353
6.624
6.624
7.639

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6379