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Pu(PaBi)5

Alexandria ALEX

Alex-ID: agm003674437 · Space group: C2/m (#12)

Basic Information

Formula
Pu(PaBi)5
Alex-ID
agm003674437
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.01
ų
Cell a
6.1247
Å
Cell b
7.5833
Å
Cell c
8.2801
Å
α angle
101.05
°
β angle
90.00
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PaBi)5
Pu
1.00 · 9.1%
Pa
5.00 · 45.5%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
0.0363
eV/atom
Corrected total energy
-80.8303
eV
Raw total energy
-80.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
25.9549
Total magnetisation
6.8165
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Pa4Bi5 Pu3PaBi5 Pa7Bi

Computed at

2022-04-09 11:35:13.845965

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: agm003674437).

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 agm003674437
data_agm003674437
_cell_length_a     6.12475
_cell_length_b     7.58331
_cell_length_c     8.28006
_cell_angle_alpha  101.05459
_cell_angle_beta   90.00000
_cell_angle_gamma  113.81786
_cell_volume       344.00708
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.65384 0.30767 0.37546 1.00000
  Pa2 Pa 0.59112 0.18223 0.66418 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.40888 0.81777 0.33582 1.00000
  Pa5 Pa 0.34616 0.69233 0.62454 1.00000
  Bi1 Bi 0.82266 0.64532 0.17597 1.00000
  Bi2 Bi 0.82354 0.64708 0.69866 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.17646 0.35292 0.30134 1.00000
  Bi5 Bi 0.17734 0.35468 0.82403 1.00000
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