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Th4Bi8Pd3

Alexandria ALEX

Alex-ID: agm005708320 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Th4Bi8Pd3
Alex-ID
agm005708320
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
419.13
ų
Cell a
4.6843
Å
Cell b
4.6843
Å
Cell c
19.1016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Bi8Pd3
Th
4.00 · 26.7%
Bi
8.00 · 53.3%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.6112
eV/atom
Corrected total energy
-85.4839
eV
Raw total energy
-85.4839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
7.0700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

Th3Bi4Pd3 ThBi2 Bi

Computed at

2023-06-29 18:30:46.125775

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: agm005708320).

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 agm005708320
data_agm005708320
_cell_length_a     4.68425
_cell_length_b     4.68425
_cell_length_c     19.10162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.13189
_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 0.50000 0.00000 0.38652 1.00000
  Th2 Th 0.50000 0.00000 0.88997 1.00000
  Th3 Th 0.00000 0.50000 0.11003 1.00000
  Th4 Th 0.00000 0.50000 0.61348 1.00000
  Bi1 Bi 0.50000 0.00000 0.08124 1.00000
  Bi2 Bi 0.50000 0.00000 0.59038 1.00000
  Bi3 Bi 0.00000 0.50000 0.40962 1.00000
  Bi4 Bi 0.00000 0.50000 0.91876 1.00000
  Bi5 Bi 0.50000 0.50000 0.24713 1.00000
  Bi6 Bi 0.50000 0.50000 0.75287 1.00000
  Bi7 Bi 0.00000 0.00000 0.24650 1.00000
  Bi8 Bi 0.00000 0.00000 0.75350 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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