Br7Nb3S1

MatHub2d-264-Br7Nb3S1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.98
Free energy (eV) -52.051
Free energy / atom (eV) -4.732

Lattice Parameters (basic)

a, b, c (Å): 7.153 7.153 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.201 7.201 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br7Nb3S1
Property Value
Band gap 0.98 eV
E-fermi -3.317 eV
Vacuum level 1.374 eV
VBM -3.534 eV
CBM -2.554 eV
Work function 4.690 eV
Direct gap Yes

Density of States (DOS)

Br7Nb3S1



Electronic band structure with SOC (PBE+SOC)

Br7Nb3S1
Property Value
Band gap 0.98 eV
E-fermi -3.161 eV
VBM -3.501 eV
CBM -2.522 eV
Free energy (eV) -52.506
Free energy / atom (eV) -4.773

Vacuum potential

Br7Nb3S1
Property Value
Band gap 0.98 eV
E-fermi -3.317 eV
Vacuum level 1.374 eV
VBM -3.534 eV
CBM -2.554 eV
Work function 4.690 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.532 15.067 0.000
yy 15.067 55.532 -0.000
xy 0.000 -0.000 20.232
Phonon mode at Γ point (THz)
-0.006
-0.004
-0.004
1.909
1.909
2.442
2.442
2.497
3.182
3.271
3.271
3.494
3.593
3.882
3.921
3.921
4.254
4.254
4.402
4.402
4.952
5.140
5.140
6.003
6.116
6.116
6.817
7.456
7.456
7.963
9.658
9.658
12.253

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6793