Pt4Te6Tl2

MatHub2d-985-Pt4Te6Tl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.74
Free energy (eV) -44.337
Free energy / atom (eV) -3.695

Lattice Parameters (basic)

a, b, c (Å): 7.949 7.949 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.971 7.971 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pt4Te6Tl2
Property Value
Band gap 0.74 eV
E-fermi -2.118 eV
Vacuum level 2.116 eV
VBM -2.368 eV
CBM -1.632 eV
Work function 4.234 eV
Direct gap Yes

Density of States (DOS)

Pt4Te6Tl2



Electronic band structure with SOC (PBE+SOC)

Pt4Te6Tl2
Property Value
Band gap 0.66 eV
E-fermi -2.094 eV
VBM -2.309 eV
CBM -1.649 eV
Free energy (eV) -46.597
Free energy / atom (eV) -3.883

Vacuum potential

Pt4Te6Tl2
Property Value
Band gap 0.74 eV
E-fermi -2.118 eV
Vacuum level 2.116 eV
VBM -2.368 eV
CBM -1.632 eV
Work function 4.234 eV

Elastic constant

Cij (N/m) xx yy xy
xx 45.987 13.328 -0.000
yy 13.328 45.987 0.000
xy -0.000 0.000 16.329
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.130
1.130
1.396
1.466
1.466
1.532
1.532
1.751
2.034
2.177
2.530
2.530
3.303
3.303
3.309
3.603
3.603
3.824
3.824
3.901
4.216
4.569
4.569
4.576
4.979
4.979
5.196
5.211
5.344
5.344
5.382
5.421
5.421

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 44.61 44.71 3.64 3.61 -20.10 -20.47
electron -2.72 -2.76 169.56 165.35

Other Properties

Property Value
from where JVASP-6376