Cl6Tl2

MatHub2d-513-Cl6Tl2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.38
Free energy (eV) -20.749
Free energy / atom (eV) -2.594

Lattice Parameters (basic)

a, b, c (Å): 6.778 6.778 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.808 6.808 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Tl2
Property Value
Band gap 2.38 eV
E-fermi -6.420 eV
Vacuum level 1.487 eV
VBM -6.666 eV
CBM -4.285 eV
Work function 7.907 eV
Direct gap No

Density of States (DOS)

Cl6Tl2



Electronic band structure with SOC (PBE+SOC)

Cl6Tl2
Property Value
Band gap 2.36 eV
E-fermi -6.404 eV
VBM -6.643 eV
CBM -4.279 eV
Free energy (eV) -21.230
Free energy / atom (eV) -2.654

Vacuum potential

Cl6Tl2
Property Value
Band gap 2.38 eV
E-fermi -6.420 eV
Vacuum level 1.487 eV
VBM -6.666 eV
CBM -4.285 eV
Work function 7.907 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.586 8.730 -0.000
yy 8.730 15.586 0.000
xy -0.000 0.000 3.428
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.001
1.095
1.707
1.707
2.182
2.295
2.295
2.506
2.542
2.542
3.491
3.491
4.921
4.921
5.603
5.603
6.006
6.710
6.724
6.859
7.047
7.047

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 15.95 16.20 -1.92 -1.07 -1.79 -5.83
electron -4.04 -4.07 20.83 20.81

Other Properties

Property Value
from where c2db-1197