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Pu5PaBi6

Alexandria ALEX

Alex-ID: agm006117412 · Space group: Immm (#71)

Basic Information

Formula
Pu5PaBi6
Alex-ID
agm006117412
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.64
ų
Cell a
5.8244
Å
Cell b
9.8267
Å
Cell c
9.8273
Å
α angle
125.78
°
β angle
107.24
°
γ angle
107.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5PaBi6
Pa
1.00 · 8.3%
Bi
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.2566
eV/atom
Corrected total energy
-107.5232
eV
Raw total energy
-107.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
61.7808
Total magnetisation
-6.8739
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Pu3PaBi5 Pa7Bi Pu4Bi3

Computed at

2023-08-20 12:46:52.207769

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: agm006117412).

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 agm006117412
data_agm006117412
_cell_length_a     5.82439
_cell_length_b     9.82672
_cell_length_c     9.82727
_cell_angle_alpha  125.77983
_cell_angle_beta   107.23782
_cell_angle_gamma  107.23872
_cell_volume       346.64345
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.24761 0.08165 0.41354 1.00000
  Bi2 Bi 0.75235 0.58643 0.91830 1.00000
  Bi3 Bi 0.74636 0.24636 0.24637 1.00000
  Bi4 Bi 0.25364 0.75364 0.75363 1.00000
  Bi5 Bi 0.24765 0.41357 0.08170 1.00000
  Bi6 Bi 0.75239 0.91835 0.58646 1.00000
  Pu1 Pu 0.50007 0.16813 0.83201 1.00000
  Pu2 Pu 0.99994 0.33566 0.66422 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00006 0.66434 0.33578 1.00000
  Pu5 Pu 0.49993 0.83187 0.16799 1.00000
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