Cl2Hg1

MatHub2d-413-Cl2Hg1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.09
Free energy (eV) -5.193
Free energy / atom (eV) -1.731

Lattice Parameters (basic)

a, b, c (Å): 3.803 3.803 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.794 3.794 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Hg1
Property Value
Band gap 2.09 eV
E-fermi -6.103 eV
Vacuum level 1.545 eV
VBM -6.322 eV
CBM -4.234 eV
Work function 7.648 eV
Direct gap No

Density of States (DOS)

Cl2Hg1



Electronic band structure with SOC (PBE+SOC)

Cl2Hg1
Property Value
Band gap 2.04 eV
E-fermi -6.047 eV
VBM -6.281 eV
CBM -4.240 eV
Free energy (eV) -5.433
Free energy / atom (eV) -1.811

Vacuum potential

Cl2Hg1
Property Value
Band gap 2.09 eV
E-fermi -6.103 eV
Vacuum level 1.545 eV
VBM -6.322 eV
CBM -4.234 eV
Work function 7.648 eV

Elastic constant

Cij (N/m) xx yy xy
xx 35.473 15.433 0.000
yy 15.433 35.473 0.000
xy 0.000 0.000 10.020
Phonon mode at Γ point (THz)
-2.724
-2.724
-0.009
-0.009
-0.001
2.597
2.597
6.052
6.975

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1005