Br2Hg1

MatHub2d-155-Br2Hg1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.71
Free energy (eV) -4.419
Free energy / atom (eV) -1.473

Lattice Parameters (basic)

a, b, c (Å): 3.976 3.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.976 3.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Hg1
Property Value
Band gap 1.71 eV
E-fermi -5.356 eV
Vacuum level 1.494 eV
VBM -5.607 eV
CBM -3.898 eV
Work function 6.851 eV
Direct gap Yes

Density of States (DOS)

Br2Hg1



Electronic band structure with SOC (PBE+SOC)

Br2Hg1
Property Value
Band gap 1.52 eV
E-fermi -5.107 eV
VBM -5.409 eV
CBM -3.888 eV
Free energy (eV) -4.729
Free energy / atom (eV) -1.576

Vacuum potential

Br2Hg1
Property Value
Band gap 1.71 eV
E-fermi -5.356 eV
Vacuum level 1.494 eV
VBM -5.607 eV
CBM -3.898 eV
Work function 6.851 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.668 12.986 0.000
yy 12.986 33.668 -0.000
xy 0.000 -0.000 10.341
Phonon mode at Γ point (THz)
-1.914
-1.914
-0.003
-0.003
-0.002
1.768
1.768
4.235
4.417

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1004