Br4Nb2Se4

MatHub2d-210-Br4Nb2Se4

Basic properties

Property Value
Space group (12, 'C2/m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.42
Free energy (eV) -45.158
Free energy / atom (eV) -4.516

Lattice Parameters (basic)

a, b, c (Å): 6.772 6.772 30.000
α, β, γ (°): 90.000 90.000 120.749

Lattice Parameters (computed)

a, b, c (Å): 6.816 6.816 30.000
α, β, γ (°): 90.000 90.000 120.340

Electronic band structure (PBE)

Br4Nb2Se4
Property Value
Band gap 1.42 eV
E-fermi -3.153 eV
Vacuum level 1.866 eV
VBM -3.466 eV
CBM -2.045 eV
Work function 5.018 eV
Direct gap No

Density of States (DOS)

Br4Nb2Se4



Electronic band structure with SOC (PBE+SOC)

Br4Nb2Se4
Property Value
Band gap 1.41 eV
E-fermi -3.071 eV
VBM -3.463 eV
CBM -2.048 eV
Free energy (eV) -45.521
Free energy / atom (eV) -4.552

Vacuum potential

Br4Nb2Se4
Property Value
Band gap 1.42 eV
E-fermi -3.153 eV
Vacuum level 1.866 eV
VBM -3.466 eV
CBM -2.045 eV
Work function 5.018 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.365 17.108 0.000
yy 17.108 51.470 0.000
xy 0.000 0.000 21.937
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.001
1.496
2.052
2.301
2.578
2.814
2.839
2.968
3.115
3.330
3.544
3.779
3.987
4.065
4.155
4.282
4.402
4.739
4.810
5.048
6.781
6.819
7.083
7.415
7.692
7.914
9.831
9.947

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14420