I2N2Ti2

MatHub2d-1532-I2N2Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.64
Free energy (eV) -36.214
Free energy / atom (eV) -6.036

Lattice Parameters (basic)

a, b, c (Å): 3.534 3.963 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.566 4.016 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2N2Ti2
Property Value
Band gap 0.64 eV
E-fermi -1.959 eV
Vacuum level 3.060 eV
VBM -2.309 eV
CBM -1.671 eV
Work function 5.019 eV
Direct gap Yes

Density of States (DOS)

I2N2Ti2



Electronic band structure with SOC (PBE+SOC)

I2N2Ti2
Property Value
Band gap 0.59 eV
E-fermi -1.930 eV
VBM -2.228 eV
CBM -1.638 eV
Free energy (eV) -36.492
Free energy / atom (eV) -6.082

Vacuum potential

I2N2Ti2
Property Value
Band gap 0.64 eV
E-fermi -1.959 eV
Vacuum level 3.060 eV
VBM -2.309 eV
CBM -1.671 eV
Work function 5.019 eV

Elastic constant

Cij (N/m) xx yy xy
xx 136.520 38.409 0.000
yy 38.409 140.062 0.000
xy 0.000 0.000 60.881
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6268