I2Ti1

MatHub2d-734-I2Ti1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 2.52
Free energy (eV) -11.199
Free energy / atom (eV) -3.733

Lattice Parameters (basic)

a, b, c (Å): 4.083 4.083 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.314 4.314 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Ti1
Property Value
Band gap 2.52 eV
E-fermi -3.043 eV
Vacuum level 1.984 eV
VBM -3.413 eV
CBM -0.893 eV
Work function 5.028 eV
Direct gap No

Density of States (DOS)

I2Ti1



Electronic band structure with SOC (PBE+SOC)

I2Ti1
Property Value
Band gap 2.51 eV
E-fermi -2.993 eV
VBM -3.399 eV
CBM -0.893 eV
Free energy (eV) -11.453
Free energy / atom (eV) -3.818

Vacuum potential

I2Ti1
Property Value
Band gap 2.52 eV
E-fermi -3.043 eV
Vacuum level 1.984 eV
VBM -3.413 eV
CBM -0.893 eV
Work function 5.028 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.879 3.084 -0.000
yy 3.084 17.879 -0.000
xy -0.000 -0.000 7.398
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.001
1.954
1.954
2.861
4.187
4.187
5.471

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-946