Br6V2

MatHub2d-256-Br6V2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.10
Free energy (eV) -31.707
Free energy / atom (eV) -3.963

Lattice Parameters (basic)

a, b, c (Å): 6.599 6.599 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.569 6.569 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6V2
Property Value
Band gap 1.10 eV
E-fermi -4.756 eV
Vacuum level 1.558 eV
VBM -5.010 eV
CBM -3.907 eV
Work function 6.314 eV
Direct gap No

Density of States (DOS)

Br6V2



Electronic band structure with SOC (PBE+SOC)

Br6V2
Property Value
Band gap 1.09 eV
E-fermi -4.601 eV
VBM -4.999 eV
CBM -3.911 eV
Free energy (eV) -31.892
Free energy / atom (eV) -3.986

Vacuum potential

Br6V2
Property Value
Band gap 1.10 eV
E-fermi -4.756 eV
Vacuum level 1.558 eV
VBM -5.010 eV
CBM -3.907 eV
Work function 6.314 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.655 -3.552 0.000
yy -3.552 15.655 0.000
xy 0.000 0.000 9.604
Phonon mode at Γ point (THz)
-1.321
-1.321
-0.006
-0.002
-0.002
2.027
2.027
2.079
2.510
2.798
2.798
3.202
3.475
3.475
3.902
3.902
4.430
4.596
4.981
5.566
5.566
5.655
5.655
7.382

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1199