Hg1I2

MatHub2d-682-Hg1I2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.40
Free energy (eV) -3.889
Free energy / atom (eV) -1.296

Lattice Parameters (basic)

a, b, c (Å): 4.387 4.387 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.381 4.381 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hg1I2
Property Value
Band gap 1.40 eV
E-fermi -4.183 eV
Vacuum level 1.751 eV
VBM -4.403 eV
CBM -3.000 eV
Work function 5.933 eV
Direct gap No

Density of States (DOS)

Hg1I2



Electronic band structure with SOC (PBE+SOC)

Hg1I2
Property Value
Band gap 1.15 eV
E-fermi -3.837 eV
VBM -4.089 eV
CBM -2.937 eV
Free energy (eV) -4.453
Free energy / atom (eV) -1.484

Vacuum potential

Hg1I2
Property Value
Band gap 1.40 eV
E-fermi -4.183 eV
Vacuum level 1.751 eV
VBM -4.403 eV
CBM -3.000 eV
Work function 5.933 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.858 10.215 0.000
yy 10.215 18.858 0.000
xy 0.000 0.000 4.322
Phonon mode at Γ point (THz)
-0.167
-0.167
-0.002
-0.002
-0.001
1.475
1.475
2.824
3.181

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-886