Pd4Se6Tl2

MatHub2d-974-Pd4Se6Tl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.88
Free energy (eV) -43.070
Free energy / atom (eV) -3.589

Lattice Parameters (basic)

a, b, c (Å): 7.338 7.338 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.340 7.340 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pd4Se6Tl2
Property Value
Band gap 0.88 eV
E-fermi -2.703 eV
Vacuum level 1.797 eV
VBM -2.929 eV
CBM -2.046 eV
Work function 4.500 eV
Direct gap Yes

Density of States (DOS)

Pd4Se6Tl2



Electronic band structure with SOC (PBE+SOC)

Pd4Se6Tl2
Property Value
Band gap 0.85 eV
E-fermi -2.708 eV
VBM -2.944 eV
CBM -2.097 eV
Free energy (eV) -43.739
Free energy / atom (eV) -3.645

Vacuum potential

Pd4Se6Tl2
Property Value
Band gap 0.88 eV
E-fermi -2.703 eV
Vacuum level 1.797 eV
VBM -2.929 eV
CBM -2.046 eV
Work function 4.500 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.004 10.168 0.000
yy 10.168 34.004 -0.000
xy 0.000 -0.000 11.918
Phonon mode at Γ point (THz)
-0.006
-0.005
-0.004
0.916
0.916
1.112
1.112
1.559
1.680
1.992
1.992
2.502
2.799
3.043
3.043
3.701
3.924
3.924
4.473
4.473
4.785
4.785
4.890
5.163
5.543
5.543
5.553
6.912
6.962
6.962
7.052
7.155
7.155
7.210
7.279
7.279

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 32.57 33.04 3.11 3.40 -12.15 -10.32
electron -2.47 -2.20 146.48 186.18

Other Properties

Property Value
from where JVASP-6427