Cl2N2Th2

MatHub2d-1756-Cl2N2Th2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.69
Free energy (eV) -47.742
Free energy / atom (eV) -7.957

Lattice Parameters (basic)

a, b, c (Å): 4.003 4.003 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.003 4.003 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2N2Th2
Property Value
Band gap 2.69 eV
E-fermi -2.674 eV
Vacuum level 2.538 eV
VBM -3.032 eV
CBM -0.338 eV
Work function 5.211 eV
Direct gap No

Density of States (DOS)

Cl2N2Th2



Electronic band structure with SOC (PBE+SOC)

Cl2N2Th2
Property Value
Band gap 2.61 eV
E-fermi -2.764 eV
VBM -3.101 eV
CBM -0.491 eV
Free energy (eV) -50.490
Free energy / atom (eV) -8.415

Vacuum potential

Cl2N2Th2
Property Value
Band gap 2.69 eV
E-fermi -2.674 eV
Vacuum level 2.538 eV
VBM -3.032 eV
CBM -0.338 eV
Work function 5.211 eV

Elastic constant

Cij (N/m) xx yy xy
xx 125.781 27.650 0.000
yy 27.650 125.781 0.000
xy 0.000 0.000 55.234
Phonon mode at Γ point (THz)
-0.003
-0.003
0.001
2.048
2.048
2.170
2.170
3.255
3.255
4.351
5.134
5.926
11.396
11.396
11.549
16.957
16.957
18.955

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8966