I2N2Th2

MatHub2d-1792-I2N2Th2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.73
Free energy (eV) -45.344
Free energy / atom (eV) -7.557

Lattice Parameters (basic)

a, b, c (Å): 4.122 4.122 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.119 4.119 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2N2Th2
Property Value
Band gap 2.73 eV
E-fermi -2.470 eV
Vacuum level 3.151 eV
VBM -2.704 eV
CBM 0.026 eV
Work function 5.621 eV
Direct gap No

Density of States (DOS)

I2N2Th2



Electronic band structure with SOC (PBE+SOC)

I2N2Th2
Property Value
Band gap 2.53 eV
E-fermi -2.318 eV
VBM -2.556 eV
CBM -0.026 eV
Free energy (eV) -48.385
Free energy / atom (eV) -8.064

Vacuum potential

I2N2Th2
Property Value
Band gap 2.73 eV
E-fermi -2.470 eV
Vacuum level 3.151 eV
VBM -2.704 eV
CBM 0.026 eV
Work function 5.621 eV

Elastic constant

Cij (N/m) xx yy xy
xx 121.695 25.400 0.000
yy 25.400 121.695 0.000
xy 0.000 0.000 55.764
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.001
1.374
1.374
1.607
1.607
2.354
3.034
3.357
3.357
5.248
10.734
10.734
10.909
15.750
15.750
17.766

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6178