Br6Tl2

MatHub2d-255-Br6Tl2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.21
Free energy (eV) -17.404
Free energy / atom (eV) -2.176

Lattice Parameters (basic)

a, b, c (Å): 7.386 7.386 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.396 7.396 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Tl2
Property Value
Band gap 1.21 eV
E-fermi -5.590 eV
Vacuum level 1.350 eV
VBM -5.824 eV
CBM -4.618 eV
Work function 6.940 eV
Direct gap No

Density of States (DOS)

Br6Tl2



Electronic band structure with SOC (PBE+SOC)

Br6Tl2
Property Value
Band gap 1.07 eV
E-fermi -5.460 eV
VBM -5.701 eV
CBM -4.627 eV
Free energy (eV) -18.117
Free energy / atom (eV) -2.265

Vacuum potential

Br6Tl2
Property Value
Band gap 1.21 eV
E-fermi -5.590 eV
Vacuum level 1.350 eV
VBM -5.824 eV
CBM -4.618 eV
Work function 6.940 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.264 -2.187 0.000
yy -2.187 9.264 0.000
xy 0.000 0.000 5.725
Phonon mode at Γ point (THz)
-1.401
-1.401
-0.760
-0.004
-0.003
-0.002
1.004
1.005
1.717
1.717
1.829
1.829
2.412
2.412
2.797
2.797
3.216
3.216
4.100
4.204
4.299
4.534
4.534
4.830

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1328