Br2Ni1

MatHub2d-171-Br2Ni1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.24
Free energy (eV) -7.279
Free energy / atom (eV) -2.426

Lattice Parameters (basic)

a, b, c (Å): 3.569 3.569 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.593 3.593 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ni1
Property Value
Band gap 1.24 eV
E-fermi -4.391 eV
Vacuum level 1.998 eV
VBM -4.676 eV
CBM -3.431 eV
Work function 6.389 eV
Direct gap No

Density of States (DOS)

Br2Ni1



Electronic band structure with SOC (PBE+SOC)

Br2Ni1
Property Value
Band gap 1.16 eV
E-fermi -4.323 eV
VBM -4.567 eV
CBM -3.410 eV
Free energy (eV) -7.346
Free energy / atom (eV) -2.449

Vacuum potential

Br2Ni1
Property Value
Band gap 1.24 eV
E-fermi -4.391 eV
Vacuum level 1.998 eV
VBM -4.676 eV
CBM -3.431 eV
Work function 6.389 eV

Elastic constant

Cij (N/m) xx yy xy
xx 35.181 19.233 -0.000
yy 19.233 35.181 -0.000
xy -0.000 -0.000 7.974
Phonon mode at Γ point (THz)
-3.934
-3.934
-1.554
-1.554
0.001
0.010
0.010
3.831
4.591

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1029