I6Tl2

MatHub2d-782-I6Tl2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.31
Free energy (eV) -14.479
Free energy / atom (eV) -1.810

Lattice Parameters (basic)

a, b, c (Å): 7.791 7.791 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.792 7.792 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Tl2
Property Value
Band gap 0.31 eV
E-fermi -4.386 eV
Vacuum level 1.758 eV
VBM -4.543 eV
CBM -4.236 eV
Work function 6.143 eV
Direct gap Yes

Density of States (DOS)

I6Tl2



Electronic band structure with SOC (PBE+SOC)

I6Tl2
Property Value
Band gap 0.11 eV
E-fermi -4.133 eV
VBM -4.186 eV
CBM -4.079 eV
Free energy (eV) -16.118
Free energy / atom (eV) -2.015

Vacuum potential

I6Tl2
Property Value
Band gap 0.31 eV
E-fermi -4.386 eV
Vacuum level 1.758 eV
VBM -4.543 eV
CBM -4.236 eV
Work function 6.143 eV

Elastic constant

Cij (N/m) xx yy xy
xx 6.099 -1.901 0.000
yy -1.901 6.099 0.000
xy 0.000 0.000 4.000
Phonon mode at Γ point (THz)
-1.326
-1.326
-0.249
-0.002
-0.002
-0.001
0.351
0.855
0.855
1.024
1.246
1.246
1.947
1.947
1.966
1.966
2.238
2.238
2.424
2.738
2.847
3.304
3.304
3.440

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1330