Cr2I6

MatHub2d-564-Cr2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.11
Free energy (eV) -27.644
Free energy / atom (eV) -3.455

Lattice Parameters (basic)

a, b, c (Å): 6.976 6.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.102 7.102 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cr2I6
Property Value
Band gap 1.11 eV
E-fermi -3.737 eV
Vacuum level 2.077 eV
VBM -4.052 eV
CBM -2.943 eV
Work function 5.813 eV
Direct gap No

Density of States (DOS)

Cr2I6



Electronic band structure with SOC (PBE+SOC)

Cr2I6
Property Value
Band gap 0.78 eV
E-fermi -3.516 eV
VBM -3.725 eV
CBM -2.942 eV
Free energy (eV) -28.502
Free energy / atom (eV) -3.563

Vacuum potential

Cr2I6
Property Value
Band gap 1.11 eV
E-fermi -3.737 eV
Vacuum level 2.077 eV
VBM -4.052 eV
CBM -2.943 eV
Work function 5.813 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.031 1.085 0.000
yy 1.085 17.031 0.000
xy 0.000 0.000 7.973
Phonon mode at Γ point (THz)
-0.006
-0.004
-0.004
1.395
1.395
1.631
1.945
2.013
2.013
2.167
2.167
2.606
2.606
2.606
2.616
2.616
3.010
3.247
3.988
3.988
4.238
4.467
4.467
5.108

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-15