I6Tl2

MatHub2d-781-I6Tl2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.02
Free energy (eV) -15.303
Free energy / atom (eV) -1.913

Lattice Parameters (basic)

a, b, c (Å): 7.631 7.631 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.637 7.637 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Tl2
Property Value
Band gap 1.02 eV
E-fermi -4.363 eV
Vacuum level 1.814 eV
VBM -4.627 eV
CBM -3.610 eV
Work function 6.178 eV
Direct gap No

Density of States (DOS)

I6Tl2



Vacuum potential

I6Tl2
Property Value
Band gap 1.02 eV
E-fermi -4.363 eV
Vacuum level 1.814 eV
VBM -4.627 eV
CBM -3.610 eV
Work function 6.178 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.815 5.297 -0.000
yy 5.297 9.815 0.000
xy -0.000 0.000 2.259
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.002
0.629
0.822
0.822
1.044
1.064
1.064
1.351
1.351
1.369
1.737
1.737
2.233
2.233
2.618
2.618
2.648
2.748
2.829
3.332
3.332
3.702

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1198