Hg1I2

MatHub2d-683-Hg1I2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.00
Free energy (eV) -3.551
Free energy / atom (eV) -1.184

Lattice Parameters (basic)

a, b, c (Å): 4.253 4.253 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.250 4.250 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hg1I2
Property Value
Band gap 1.00 eV
E-fermi -3.997 eV
Vacuum level 1.893 eV
VBM -4.227 eV
CBM -3.223 eV
Work function 5.890 eV
Direct gap No

Density of States (DOS)

Hg1I2



Electronic band structure with SOC (PBE+SOC)

Hg1I2
Property Value
Band gap 0.67 eV
E-fermi -3.547 eV
VBM -3.831 eV
CBM -3.160 eV
Free energy (eV) -4.131
Free energy / atom (eV) -1.377

Vacuum potential

Hg1I2
Property Value
Band gap 1.00 eV
E-fermi -3.997 eV
Vacuum level 1.893 eV
VBM -4.227 eV
CBM -3.223 eV
Work function 5.890 eV

Elastic constant

Cij (N/m) xx yy xy
xx 31.872 10.650 -0.000
yy 10.650 31.872 0.000
xy -0.000 0.000 10.611
Phonon mode at Γ point (THz)
-1.796
-1.796
-0.003
-0.003
-0.002
1.156
1.156
3.206
3.305

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1006