Br6Tl2

MatHub2d-254-Br6Tl2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -18.095
Free energy / atom (eV) -2.262

Lattice Parameters (basic)

a, b, c (Å): 7.110 7.110 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.117 7.117 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br6Tl2
Property Value
Band gap 1.76 eV
E-fermi -5.602 eV
Vacuum level 1.440 eV
VBM -5.889 eV
CBM -4.125 eV
Work function 7.042 eV
Direct gap No

Density of States (DOS)

Br6Tl2



Electronic band structure with SOC (PBE+SOC)

Br6Tl2
Property Value
Band gap 1.64 eV
E-fermi -5.519 eV
VBM -5.733 eV
CBM -4.098 eV
Free energy (eV) -18.799
Free energy / atom (eV) -2.350

Vacuum potential

Br6Tl2
Property Value
Band gap 1.76 eV
E-fermi -5.602 eV
Vacuum level 1.440 eV
VBM -5.889 eV
CBM -4.125 eV
Work function 7.042 eV

Elastic constant

Cij (N/m) xx yy xy
xx 13.120 6.733 -0.000
yy 6.733 13.120 0.000
xy -0.000 0.000 3.194
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.002
0.943
1.116
1.116
1.430
1.502
1.502
1.695
1.933
1.933
2.354
2.354
3.127
3.127
3.635
3.635
3.870
4.001
4.081
4.565
4.565
4.864

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 13.09 13.26 -2.69 -1.58 -1.82 -5.32
electron -3.44 -3.52 20.88 20.29

Other Properties

Property Value
from where c2db-1196