I6Rh2

MatHub2d-771-I6Rh2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.36
Free energy (eV) -17.723
Free energy / atom (eV) -2.215

Lattice Parameters (basic)

a, b, c (Å): 7.071 7.071 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.987 6.987 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Rh2
Property Value
Band gap 0.36 eV
E-fermi -2.641 eV
Vacuum level 1.972 eV
VBM -2.819 eV
CBM -2.458 eV
Work function 4.613 eV
Direct gap No

Density of States (DOS)

I6Rh2



Vacuum potential

I6Rh2
Property Value
Band gap 0.36 eV
E-fermi -2.641 eV
Vacuum level 1.972 eV
VBM -2.819 eV
CBM -2.458 eV
Work function 4.613 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.782 1.790 -0.000
yy 1.790 9.782 0.000
xy -0.000 0.000 3.996
Phonon mode at Γ point (THz)
-1.766
-0.006
-0.006
-0.001
1.266
1.266
1.548
1.891
1.891
2.077
2.250
2.250
2.487
2.487
2.702
2.702
3.224
3.258
3.258
3.578
3.605
3.632
3.632
3.788

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1309