Cl7Nb3Te1

MatHub2d-523-Cl7Nb3Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.99
Free energy (eV) -54.896
Free energy / atom (eV) -4.991

Lattice Parameters (basic)

a, b, c (Å): 6.939 6.939 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.986 6.986 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl7Nb3Te1
Property Value
Band gap 0.99 eV
E-fermi -2.904 eV
Vacuum level 2.157 eV
VBM -3.314 eV
CBM -2.326 eV
Work function 5.061 eV
Direct gap Yes

Density of States (DOS)

Cl7Nb3Te1



Electronic band structure with SOC (PBE+SOC)

Cl7Nb3Te1
Property Value
Band gap 0.98 eV
E-fermi -3.012 eV
VBM -3.335 eV
CBM -2.352 eV
Free energy (eV) -55.268
Free energy / atom (eV) -5.024

Vacuum potential

Cl7Nb3Te1
Property Value
Band gap 0.99 eV
E-fermi -2.904 eV
Vacuum level 2.157 eV
VBM -3.314 eV
CBM -2.326 eV
Work function 5.061 eV

Elastic constant

Cij (N/m) xx yy xy
xx 54.560 14.729 -0.000
yy 14.729 54.560 -0.000
xy -0.000 -0.000 19.916
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.002
2.845
2.845
2.965
2.965
3.165
4.137
4.244
4.244
4.580
4.580
5.198
5.411
5.555
5.555
6.031
6.436
6.436
6.577
6.995
6.995
7.557
7.557
7.633
7.802
7.880
7.880
8.283
9.828
9.828
10.654

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6382