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Pu5(UFe)2

Alexandria ALEX

Alex-ID: agm009934589 · Space group: Cc (#9)

Basic Information

Formula
Pu5(UFe)2
Alex-ID
agm009934589
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
333.72
ų
Cell a
5.3704
Å
Cell b
5.3704
Å
Cell c
12.1647
Å
α angle
100.08
°
β angle
100.08
°
γ angle
77.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(UFe)2
Pu
10.00 · 55.6%
U
4.00 · 22.2%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-219.8327
eV
Raw total energy
-219.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
36.9339
Total magnetisation
-1.5179
μB

Additional Information

Prototype ID

A2B2C5_1877_spg9

Decomposition

U2Fe3 Pu U

Computed at

2024-03-24 19:10:46.065620

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: agm009934589).

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 agm009934589
data_agm009934589
_cell_length_a     5.37043
_cell_length_b     5.37043
_cell_length_c     12.16470
_cell_angle_alpha  100.07562
_cell_angle_beta   100.07562
_cell_angle_gamma  77.43076
_cell_volume       333.72147
_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 0.08756 0.44329 0.85703 1.00000
  Pu2 Pu 0.44329 0.08756 0.35703 1.00000
  Pu3 Pu 0.20432 0.94238 0.83659 1.00000
  Pu4 Pu 0.68415 0.49535 0.19823 1.00000
  Pu5 Pu 0.94238 0.20432 0.33659 1.00000
  Pu6 Pu 0.49535 0.68415 0.69823 1.00000
  Pu7 Pu 0.88840 0.84074 0.18275 1.00000
  Pu8 Pu 0.52539 0.33162 0.80709 1.00000
  Pu9 Pu 0.84074 0.88840 0.68275 1.00000
  Pu10 Pu 0.33162 0.52539 0.30709 1.00000
  U1 U 0.73258 0.23170 0.01041 1.00000
  U2 U 0.23170 0.73258 0.51041 1.00000
  U3 U 0.32429 0.76150 0.07228 1.00000
  U4 U 0.76150 0.32429 0.57228 1.00000
  Fe1 Fe 0.18040 0.23845 0.60910 1.00000
  Fe2 Fe 0.82674 0.75995 0.42651 1.00000
  Fe3 Fe 0.23845 0.18040 0.10910 1.00000
  Fe4 Fe 0.75995 0.82674 0.92651 1.00000
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