Br2Hg1

MatHub2d-154-Br2Hg1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.03
Free energy (eV) -4.719
Free energy / atom (eV) -1.573

Lattice Parameters (basic)

a, b, c (Å): 4.143 4.143 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.142 4.142 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Hg1
Property Value
Band gap 2.03 eV
E-fermi -5.348 eV
Vacuum level 1.355 eV
VBM -5.642 eV
CBM -3.614 eV
Work function 6.703 eV
Direct gap Yes

Density of States (DOS)

Br2Hg1



Electronic band structure with SOC (PBE+SOC)

Br2Hg1
Property Value
Band gap 1.91 eV
E-fermi -5.295 eV
VBM -5.528 eV
CBM -3.620 eV
Free energy (eV) -5.016
Free energy / atom (eV) -1.672

Vacuum potential

Br2Hg1
Property Value
Band gap 2.03 eV
E-fermi -5.348 eV
Vacuum level 1.355 eV
VBM -5.642 eV
CBM -3.614 eV
Work function 6.703 eV

Elastic constant

Cij (N/m) xx yy xy
xx 3.499 27.518 -0.000
yy 27.518 3.499 0.000
xy -0.000 0.000 -12.010
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.005
0.776
0.776
2.184
2.184
3.713
4.000

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-884