Cr2I6

MatHub2d-563-Cr2I6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.45
Free energy (eV) -26.218
Free energy / atom (eV) -3.277

Lattice Parameters (basic)

a, b, c (Å): 7.129 7.129 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.252 7.252 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cr2I6
Property Value
Band gap 0.45 eV
E-fermi -3.530 eV
Vacuum level 2.040 eV
VBM -3.757 eV
CBM -3.310 eV
Work function 5.571 eV
Direct gap No

Density of States (DOS)

Cr2I6



Vacuum potential

Cr2I6
Property Value
Band gap 0.45 eV
E-fermi -3.530 eV
Vacuum level 2.040 eV
VBM -3.757 eV
CBM -3.310 eV
Work function 5.571 eV

Elastic constant

Cij (N/m) xx yy xy
xx 14.742 -1.662 0.000
yy -1.662 14.742 -0.000
xy 0.000 -0.000 8.202
Phonon mode at Γ point (THz)
-0.013
-0.011
-0.011
1.205
1.205
1.209
1.556
1.623
1.623
2.388
2.388
2.390
2.390
2.858
2.928
2.928
3.085
3.247
4.250
4.409
4.409
4.735
4.735
5.199

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1243