I6Tl2

MatHub2d-1797-I6Tl2

Basic properties

Property Value
Space group (127, 'P4/mbm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.88
Free energy (eV) -15.958
Free energy / atom (eV) -1.995

Lattice Parameters (basic)

a, b, c (Å): 9.656 9.656 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 9.753 9.753 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I6Tl2
Property Value
Band gap 1.88 eV
E-fermi -4.582 eV
Vacuum level 0.936 eV
VBM -4.829 eV
CBM -2.945 eV
Work function 5.518 eV
Direct gap No

Density of States (DOS)

I6Tl2



Vacuum potential

I6Tl2
Property Value
Band gap 1.88 eV
E-fermi -4.582 eV
Vacuum level 0.936 eV
VBM -4.829 eV
CBM -2.945 eV
Work function 5.518 eV

Elastic constant

Cij (N/m) xx yy xy
xx 105.005 21.613 0.000
yy 21.613 105.005 -0.000
xy 0.000 -0.000 37.651
Phonon mode at Γ point (THz)

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 7.99 8.01 -1.73 -1.74 -31.09 -30.90
electron 0.95 0.96 495.45 488.23

Other Properties

Property Value
from where JVASP-20023