O6Sb2Tl2

MatHub2d-937-O6Sb2Tl2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.74
Free energy (eV) -55.358
Free energy / atom (eV) -5.536

Lattice Parameters (basic)

a, b, c (Å): 5.385 5.385 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 5.401 5.401 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O6Sb2Tl2
Property Value
Band gap 2.74 eV
E-fermi -3.310 eV
Vacuum level 1.942 eV
VBM -3.568 eV
CBM -0.830 eV
Work function 5.252 eV
Direct gap No

Density of States (DOS)

O6Sb2Tl2



Electronic band structure with SOC (PBE+SOC)

O6Sb2Tl2
Property Value
Band gap 2.71 eV
E-fermi -3.338 eV
VBM -3.607 eV
CBM -0.901 eV
Free energy (eV) -55.804
Free energy / atom (eV) -5.580

Vacuum potential

O6Sb2Tl2
Property Value
Band gap 2.74 eV
E-fermi -3.310 eV
Vacuum level 1.942 eV
VBM -3.568 eV
CBM -0.830 eV
Work function 5.252 eV

Elastic constant

Cij (N/m) xx yy xy
xx 93.482 38.523 -0.000
yy 38.523 93.482 0.000
xy -0.000 0.000 27.479
Phonon mode at Γ point (THz)
-0.011
-0.006
-0.005
1.325
1.325
2.046
2.046
2.375
3.187
4.304
5.467
5.467
7.345
7.713
8.420
8.420
8.816
8.816
14.123
14.123
14.201
14.201
15.316
15.316
16.916
18.193
18.193
18.202
18.491
18.616

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 92.51 92.28 1.14 1.26 -276.48 -226.17
electron -6.49 -6.31 173.57 183.22

Other Properties

Property Value
from where JVASP-6304