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Th3Te2Pb

Alexandria ALEX

Alex-ID: agm005651262 · Space group: Immm (#71)

Basic Information

Formula
Th3Te2Pb
Alex-ID
agm005651262
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.60
ų
Cell a
4.6452
Å
Cell b
6.3731
Å
Cell c
7.7027
Å
α angle
115.16
°
β angle
107.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Te2Pb
Th
3.00 · 50.0%
Te
2.00 · 33.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.7742
eV/atom
Corrected total energy
-36.9041
eV
Raw total energy
-36.9041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
6.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ThTe Th5Pb4 ThTePb

Computed at

2023-08-25 06:08:21.845987

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651262).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005651262
data_agm005651262
_cell_length_a     4.64525
_cell_length_b     6.37307
_cell_length_c     7.70272
_cell_angle_alpha  115.16320
_cell_angle_beta   107.55031
_cell_angle_gamma  89.99882
_cell_volume       194.60405
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.83070 0.32491 0.16138 1.00000
  Th2 Th 0.16930 0.67509 0.83862 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.83482 0.82954 0.16965 1.00000
  Te2 Te 0.16518 0.17046 0.83035 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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