Cl4Tl2

MatHub2d-1430-Cl4Tl2

Basic properties

Property Value
Space group (10, 'P2/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.84
Free energy (eV) -16.457
Free energy / atom (eV) -2.743

Lattice Parameters (basic)

a, b, c (Å): 8.027 4.112 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 8.035 4.120 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Tl2
Property Value
Band gap 1.84 eV
E-fermi -5.564 eV
Vacuum level 1.435 eV
VBM -5.851 eV
CBM -4.007 eV
Work function 6.999 eV
Direct gap No

Density of States (DOS)

Cl4Tl2



Electronic band structure with SOC (PBE+SOC)

Cl4Tl2
Property Value
Band gap 1.85 eV
E-fermi -5.550 eV
VBM -5.853 eV
CBM -4.006 eV
Free energy (eV) -16.873
Free energy / atom (eV) -2.812

Vacuum potential

Cl4Tl2
Property Value
Band gap 1.84 eV
E-fermi -5.564 eV
Vacuum level 1.435 eV
VBM -5.851 eV
CBM -4.007 eV
Work function 6.999 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.631 4.357 -0.000
yy 4.357 16.018 -0.000
xy -0.000 -0.000 5.614
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-1942