Cl6Tl2

MatHub2d-514-Cl6Tl2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.64
Free energy (eV) -20.147
Free energy / atom (eV) -2.518

Lattice Parameters (basic)

a, b, c (Å): 7.102 7.102 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.105 7.105 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Tl2
Property Value
Band gap 1.64 eV
E-fermi -6.276 eV
Vacuum level 1.377 eV
VBM -6.530 eV
CBM -4.892 eV
Work function 7.653 eV
Direct gap Yes

Density of States (DOS)

Cl6Tl2



Electronic band structure with SOC (PBE+SOC)

Cl6Tl2
Property Value
Band gap 1.65 eV
E-fermi -6.251 eV
VBM -6.536 eV
CBM -4.883 eV
Free energy (eV) -20.628
Free energy / atom (eV) -2.578

Vacuum potential

Cl6Tl2
Property Value
Band gap 1.64 eV
E-fermi -6.276 eV
Vacuum level 1.377 eV
VBM -6.530 eV
CBM -4.892 eV
Work function 7.653 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.208 -0.563 -0.000
yy -0.563 13.208 -0.000
xy -0.000 -0.000 6.886
Phonon mode at Γ point (THz)
-1.827
-1.827
-1.719
-0.009
-0.008
0.003
0.509
1.347
2.475
2.475
2.822
2.822
3.198
3.198
4.566
4.566
5.176
5.176
6.879
6.977
7.009
7.033
7.033
7.252

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 25.28 25.33 -1.77 -1.42 -10.18 -15.83
electron -6.50 -6.16 34.41 38.36

Other Properties

Property Value
from where c2db-1329