Te6Th2

MatHub2d-1715-Te6Th2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.71
Free energy (eV) -41.491
Free energy / atom (eV) -5.186

Lattice Parameters (basic)

a, b, c (Å): 4.409 6.257 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.433 6.254 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Te6Th2
Property Value
Band gap 0.71 eV
E-fermi -1.768 eV
Vacuum level 3.503 eV
VBM -1.992 eV
CBM -1.284 eV
Work function 5.271 eV
Direct gap No

Density of States (DOS)

Te6Th2



Electronic band structure with SOC (PBE+SOC)

Te6Th2
Property Value
Band gap 0.56 eV
E-fermi -1.544 eV
VBM -1.811 eV
CBM -1.247 eV
Free energy (eV) -44.938
Free energy / atom (eV) -5.617

Vacuum potential

Te6Th2
Property Value
Band gap 0.71 eV
E-fermi -1.768 eV
Vacuum level 3.503 eV
VBM -1.992 eV
CBM -1.284 eV
Work function 5.271 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.681 7.979 -0.000
yy 7.979 61.730 0.000
xy -0.000 0.000 10.488
Phonon mode at Γ point (THz)
-0.001
-0.001
0.000
0.343
0.401
1.050
1.054
1.541
1.738
1.766
2.461
2.622
2.835
2.960
2.963
3.135
3.302
3.403
3.672
3.817
3.862
4.216
5.367
5.403

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27859