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Pu5PaPt5

Alexandria ALEX

Alex-ID: agm003672774 · Space group: C2/m (#12)

Basic Information

Formula
Pu5PaPt5
Alex-ID
agm003672774
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.93
ų
Cell a
5.7303
Å
Cell b
7.0593
Å
Cell c
8.1637
Å
α angle
107.02
°
β angle
90.00
°
γ angle
113.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5PaPt5
Pu
5.00 · 45.5%
Pa
1.00 · 9.1%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.5894
eV/atom
Corrected total energy
-118.0824
eV
Raw total energy
-118.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
60.6078
Total magnetisation
-16.2860
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

PuPaPt2 Pu4Pt3

Computed at

2022-04-09 18:42:01.586824

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: agm003672774).

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 agm003672774
data_agm003672774
_cell_length_a     5.73034
_cell_length_b     7.05934
_cell_length_c     8.16373
_cell_angle_alpha  107.01550
_cell_angle_beta   90.00000
_cell_angle_gamma  113.94563
_cell_volume       285.92944
_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 0.66888 0.33776 0.33241 1.00000
  Pu2 Pu 0.66469 0.32939 0.83103 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.33531 0.67061 0.16897 1.00000
  Pu5 Pu 0.33112 0.66224 0.66759 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83868 0.67736 0.16279 1.00000
  Pt2 Pt 0.83693 0.67386 0.67265 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.16307 0.32614 0.32735 1.00000
  Pt5 Pt 0.16132 0.32264 0.83721 1.00000
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