Hg1I2

MatHub2d-1790-Hg1I2

Basic properties

Property Value
Space group (115, 'P-4m2')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -4.130
Free energy / atom (eV) -1.377

Lattice Parameters (basic)

a, b, c (Å): 4.369 4.369 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.498 4.498 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hg1I2
Property Value
Band gap 1.76 eV
E-fermi -4.472 eV
Vacuum level 1.408 eV
VBM -4.767 eV
CBM -3.012 eV
Work function 5.880 eV
Direct gap No

Density of States (DOS)

Hg1I2



Electronic band structure with SOC (PBE+SOC)

Hg1I2
Property Value
Band gap 1.53 eV
E-fermi -4.258 eV
VBM -4.482 eV
CBM -2.950 eV
Free energy (eV) -4.694
Free energy / atom (eV) -1.565

Vacuum potential

Hg1I2
Property Value
Band gap 1.76 eV
E-fermi -4.472 eV
Vacuum level 1.408 eV
VBM -4.767 eV
CBM -3.012 eV
Work function 5.880 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.050 -1.497 0.000
yy -1.497 15.050 0.000
xy 0.000 0.000 0.654
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
0.681
0.681
2.724
2.724
2.840
3.715

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6739