Cd1I2

MatHub2d-393-Cd1I2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.86
Free energy (eV) -4.802
Free energy / atom (eV) -1.601

Lattice Parameters (basic)

a, b, c (Å): 4.200 4.200 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.200 4.200 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1I2
Property Value
Band gap 1.86 eV
E-fermi -3.908 eV
Vacuum level 1.883 eV
VBM -4.137 eV
CBM -2.275 eV
Work function 5.791 eV
Direct gap No

Density of States (DOS)

Cd1I2



Electronic band structure with SOC (PBE+SOC)

Cd1I2
Property Value
Band gap 1.56 eV
E-fermi -3.634 eV
VBM -3.866 eV
CBM -2.302 eV
Free energy (eV) -5.112
Free energy / atom (eV) -1.704

Vacuum potential

Cd1I2
Property Value
Band gap 1.86 eV
E-fermi -3.908 eV
Vacuum level 1.883 eV
VBM -4.137 eV
CBM -2.275 eV
Work function 5.791 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.777 11.468 0.000
yy 11.468 34.777 -0.000
xy 0.000 -0.000 11.655
Phonon mode at Γ point (THz)
-1.310
-1.310
-0.016
-0.016
-0.014
1.969
1.969
3.472
4.190

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-984