Cl4Hg2

MatHub2d-1419-Cl4Hg2

Basic properties

Property Value
Space group (55, 'Pbam')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.47
Free energy (eV) -11.122
Free energy / atom (eV) -1.854

Lattice Parameters (basic)

a, b, c (Å): 4.095 13.015 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.172 13.756 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Hg2
Property Value
Band gap 3.47 eV
E-fermi -6.425 eV
Vacuum level 0.587 eV
VBM -6.672 eV
CBM -3.203 eV
Work function 7.011 eV
Direct gap No

Density of States (DOS)

Cl4Hg2



Electronic band structure with SOC (PBE+SOC)

Cl4Hg2
Property Value
Band gap 3.44 eV
E-fermi -6.373 eV
VBM -6.653 eV
CBM -3.208 eV
Free energy (eV) -11.651
Free energy / atom (eV) -1.942

Vacuum potential

Cl4Hg2
Property Value
Band gap 3.47 eV
E-fermi -6.425 eV
Vacuum level 0.587 eV
VBM -6.672 eV
CBM -3.203 eV
Work function 7.011 eV

Elastic constant

Cij (N/m) xx yy xy
xx 5.557 0.916 0.000
yy 0.916 1.852 0.000
xy 0.000 0.000 0.919
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6430