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Ce5Pu

Alexandria ALEX

Alex-ID: agm019765366 · Space group: P-1 (#2)

Basic Information

Formula
Ce5Pu
Alex-ID
agm019765366
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.72
ų
Cell a
5.9187
Å
Cell b
6.6638
Å
Cell c
8.2904
Å
α angle
100.07
°
β angle
102.89
°
γ angle
86.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Pu
Ce
10.00 · 83.3%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-87.0462
eV
Raw total energy
-87.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
33.3362
Total magnetisation
-13.0687
μB

Additional Information

Prototype ID

AB5_1035_spg2

Decomposition

Ce6Pu Pu

Computed at

2024-09-15 03:33:48.458495

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: agm019765366).

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 agm019765366
data_agm019765366
_cell_length_a     5.91866
_cell_length_b     6.66377
_cell_length_c     8.29044
_cell_angle_alpha  100.07387
_cell_angle_beta   102.89259
_cell_angle_gamma  86.32156
_cell_volume       313.71550
_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
  Ce1 Ce 0.83565 0.69594 0.76977 1.00000
  Ce2 Ce 0.62889 0.73773 0.42486 1.00000
  Ce3 Ce 0.16297 0.95461 0.56242 1.00000
  Ce4 Ce 0.95613 0.99631 0.21746 1.00000
  Ce5 Ce 0.61455 0.25384 0.48486 1.00000
  Ce6 Ce 0.17733 0.43848 0.50238 1.00000
  Ce7 Ce 0.43206 0.65503 0.89126 1.00000
  Ce8 Ce 0.69084 0.12670 0.80109 1.00000
  Ce9 Ce 0.10098 0.56563 0.18617 1.00000
  Ce10 Ce 0.35972 0.03734 0.09603 1.00000
  Pu1 Pu 0.12634 0.24129 0.85412 1.00000
  Pu2 Pu 0.66545 0.45103 0.13311 1.00000
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