Co2I6

MatHub2d-544-Co2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.14
Free energy (eV) -17.090
Free energy / atom (eV) -2.136

Lattice Parameters (basic)

a, b, c (Å): 6.745 6.745 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.757 6.757 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Co2I6
Property Value
Band gap 1.14 eV
E-fermi -3.339 eV
Vacuum level 2.017 eV
VBM -3.571 eV
CBM -2.430 eV
Work function 5.356 eV
Direct gap No

Density of States (DOS)

Co2I6



Vacuum potential

Co2I6
Property Value
Band gap 1.14 eV
E-fermi -3.339 eV
Vacuum level 2.017 eV
VBM -3.571 eV
CBM -2.430 eV
Work function 5.356 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.205 8.586 0.000
yy 8.586 32.205 -0.000
xy 0.000 -0.000 11.809
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.004
1.587
1.587
1.767
2.409
2.448
2.448
2.810
2.885
2.885
3.151
3.151
3.416
3.416
3.753
3.781
6.134
6.455
6.455
6.549
6.549
6.928

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1115