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Pu4Bi8Au3

Alexandria ALEX

Alex-ID: agm005708069 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu4Bi8Au3
Alex-ID
agm005708069
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
418.00
ų
Cell a
4.6514
Å
Cell b
4.6513
Å
Cell c
19.3203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Bi8Au3
Pu
4.00 · 26.7%
Bi
8.00 · 53.3%
Au
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-102.8687
eV
Raw total energy
-102.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.3667
Total magnetisation
21.1321
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

PuBi2Au PuBi2

Computed at

2023-07-01 12:53:11.635132

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: agm005708069).

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 agm005708069
data_agm005708069
_cell_length_a     4.65136
_cell_length_b     4.65134
_cell_length_c     19.32034
_cell_angle_alpha  89.99995
_cell_angle_beta   89.99987
_cell_angle_gamma  90.00000
_cell_volume       417.99743
_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
  Pu1 Pu 0.50000 1.00000 0.38183 1.00000
  Pu2 Pu 0.50000 0.00000 0.88749 1.00000
  Pu3 Pu 1.00000 0.50000 0.11251 1.00000
  Pu4 Pu 0.00000 0.50000 0.61817 1.00000
  Bi1 Bi 0.50000 1.00000 0.08920 1.00000
  Bi2 Bi 0.50000 0.00000 0.60185 1.00000
  Bi3 Bi 1.00000 0.50000 0.39815 1.00000
  Bi4 Bi 0.00000 0.50000 0.91080 1.00000
  Bi5 Bi 0.50000 0.50000 0.24670 1.00000
  Bi6 Bi 0.50000 0.50000 0.75330 1.00000
  Bi7 Bi 1.00000 1.00000 0.24586 1.00000
  Bi8 Bi 0.00000 0.00000 0.75414 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 1.00000 0.00000 0.50000 1.00000
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