Cl2N2Ti2

MatHub2d-1362-Cl2N2Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.27
Free energy (eV) -39.265
Free energy / atom (eV) -6.544

Lattice Parameters (basic)

a, b, c (Å): 3.274 3.956 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.309 4.013 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2N2Ti2
Property Value
Band gap 1.27 eV
E-fermi -3.506 eV
Vacuum level 2.570 eV
VBM -3.807 eV
CBM -2.541 eV
Work function 6.076 eV
Direct gap Yes

Density of States (DOS)

Cl2N2Ti2



Electronic band structure with SOC (PBE+SOC)

Cl2N2Ti2
Property Value
Band gap 1.26 eV
E-fermi -3.391 eV
VBM -3.807 eV
CBM -2.544 eV
Free energy (eV) -39.278
Free energy / atom (eV) -6.546

Vacuum potential

Cl2N2Ti2
Property Value
Band gap 1.27 eV
E-fermi -3.506 eV
Vacuum level 2.570 eV
VBM -3.807 eV
CBM -2.541 eV
Work function 6.076 eV

Elastic constant

Cij (N/m) xx yy xy
xx 147.792 40.290 0.000
yy 40.290 136.069 0.000
xy 0.000 0.000 65.432
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-380