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Pu5U3

Alexandria ALEX

Alex-ID: agm010126569 · Space group: P1 (#1)

Basic Information

Formula
Pu5U3
Alex-ID
agm010126569
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.03
ų
Cell a
5.7585
Å
Cell b
7.4636
Å
Cell c
7.5719
Å
α angle
94.56
°
β angle
79.39
°
γ angle
86.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5U3
Pu
10.00 · 62.5%
U
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.1111
eV/atom
Corrected total energy
-209.2702
eV
Raw total energy
-209.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
-1.0000
Total magnetisation
4.2081
μB

Additional Information

Prototype ID

A3B5_1669_spg1

Decomposition

U Pu

Computed at

2024-06-02 16:50:46.384074

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: agm010126569).

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 agm010126569
data_agm010126569
_cell_length_a     5.75851
_cell_length_b     7.46363
_cell_length_c     7.57192
_cell_angle_alpha  94.56331
_cell_angle_beta   79.38686
_cell_angle_gamma  86.79726
_cell_volume       318.02818
_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 0.92260 0.98026 0.99469 1.00000
  Pu2 Pu 0.85389 0.11623 0.36887 1.00000
  Pu3 Pu 0.73087 0.39743 0.23679 1.00000
  Pu4 Pu 0.38022 0.25778 0.18286 1.00000
  Pu5 Pu 0.14076 0.60263 0.95272 1.00000
  Pu6 Pu 0.44751 0.45071 0.55210 1.00000
  Pu7 Pu 0.78303 0.71564 0.33518 1.00000
  Pu8 Pu 0.21031 0.68074 0.25536 1.00000
  Pu9 Pu 0.75898 0.79495 0.65744 1.00000
  Pu10 Pu 0.34667 0.75214 0.70274 1.00000
  U1 U 0.44649 0.92239 0.10396 1.00000
  U2 U 0.27599 0.01061 0.52353 1.00000
  U3 U 0.71302 0.13497 0.76272 1.00000
  U4 U 0.23567 0.26640 0.89042 1.00000
  U5 U 0.72694 0.51647 0.93085 1.00000
  U6 U 0.02705 0.40065 0.54977 1.00000
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