I6Rh2

MatHub2d-770-I6Rh2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.57
Free energy (eV) -20.404
Free energy / atom (eV) -2.551

Lattice Parameters (basic)

a, b, c (Å): 6.934 6.934 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.911 6.911 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Rh2
Property Value
Band gap 1.57 eV
E-fermi -3.428 eV
Vacuum level 2.042 eV
VBM -3.729 eV
CBM -2.160 eV
Work function 5.470 eV
Direct gap No

Density of States (DOS)

I6Rh2



Vacuum potential

I6Rh2
Property Value
Band gap 1.57 eV
E-fermi -3.428 eV
Vacuum level 2.042 eV
VBM -3.729 eV
CBM -2.160 eV
Work function 5.470 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.410 9.361 -0.000
yy 9.361 30.410 0.000
xy -0.000 0.000 10.525
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.542
1.542
1.672
2.274
2.274
2.290
2.458
3.142
3.142
3.453
3.453
3.522
3.522
4.036
4.086
5.655
5.778
5.778
6.003
6.003
6.185

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1180