Cd1I2

MatHub2d-392-Cd1I2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.51
Free energy (eV) -5.183
Free energy / atom (eV) -1.728

Lattice Parameters (basic)

a, b, c (Å): 4.276 4.276 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.303 4.303 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1I2
Property Value
Band gap 2.51 eV
E-fermi -4.345 eV
Vacuum level 1.807 eV
VBM -4.566 eV
CBM -2.051 eV
Work function 6.152 eV
Direct gap No

Density of States (DOS)

Cd1I2



Electronic band structure with SOC (PBE+SOC)

Cd1I2
Property Value
Band gap 2.22 eV
E-fermi -4.019 eV
VBM -4.249 eV
CBM -2.031 eV
Free energy (eV) -5.486
Free energy / atom (eV) -1.829

Vacuum potential

Cd1I2
Property Value
Band gap 2.51 eV
E-fermi -4.345 eV
Vacuum level 1.807 eV
VBM -4.566 eV
CBM -2.051 eV
Work function 6.152 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.660 8.850 -0.000
yy 8.850 24.660 0.000
xy -0.000 0.000 7.905
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.001
1.387
1.387
2.331
2.331
2.978
4.203

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6769