Br2V1

MatHub2d-200-Br2V1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.73
Free energy (eV) -13.659
Free energy / atom (eV) -4.553

Lattice Parameters (basic)

a, b, c (Å): 3.840 3.840 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.888 3.888 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2V1
Property Value
Band gap 2.73 eV
E-fermi -3.739 eV
Vacuum level 2.248 eV
VBM -4.132 eV
CBM -1.404 eV
Work function 5.987 eV
Direct gap No

Density of States (DOS)

Br2V1



Electronic band structure with SOC (PBE+SOC)

Br2V1
Property Value
Band gap 2.71 eV
E-fermi -3.750 eV
VBM -4.135 eV
CBM -1.424 eV
Free energy (eV) -13.721
Free energy / atom (eV) -4.574

Vacuum potential

Br2V1
Property Value
Band gap 2.73 eV
E-fermi -3.739 eV
Vacuum level 2.248 eV
VBM -4.132 eV
CBM -1.404 eV
Work function 5.987 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.871 5.482 0.000
yy 5.482 19.871 -0.000
xy 0.000 -0.000 7.194
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.004
2.871
2.871
4.030
5.347
5.347
6.165

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-950