I2Ru1

MatHub2d-722-I2Ru1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.99
Free energy (eV) -9.486
Free energy / atom (eV) -3.162

Lattice Parameters (basic)

a, b, c (Å): 4.026 4.026 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.019 4.019 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Ru1
Property Value
Band gap 1.99 eV
E-fermi -2.862 eV
Vacuum level 2.182 eV
VBM -3.086 eV
CBM -1.099 eV
Work function 5.044 eV
Direct gap No

Density of States (DOS)

I2Ru1



Electronic band structure with SOC (PBE+SOC)

I2Ru1
Property Value
Band gap 1.92 eV
E-fermi -2.654 eV
VBM -3.011 eV
CBM -1.095 eV
Free energy (eV) -9.877
Free energy / atom (eV) -3.292

Vacuum potential

I2Ru1
Property Value
Band gap 1.99 eV
E-fermi -2.862 eV
Vacuum level 2.182 eV
VBM -3.086 eV
CBM -1.099 eV
Work function 5.044 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.775 16.055 -0.000
yy 16.055 58.775 0.000
xy -0.000 0.000 21.360
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.002
3.239
3.239
3.890
3.995
5.415
5.415

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 55.13 55.12 -2.03 -1.73 -76.01 -104.68
electron -3.03 -2.42 41.30 64.81

Other Properties

Property Value
from where c2db-931