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Ce5Pu2Ru5

Alexandria ALEX

Alex-ID: agm005654451 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Pu2Ru5
Alex-ID
agm005654451
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.46
ų
Cell a
4.5134
Å
Cell b
5.6500
Å
Cell c
11.2058
Å
α angle
83.62
°
β angle
78.38
°
γ angle
66.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Pu2Ru5
Ce
5.00 · 41.7%
Pu
2.00 · 16.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-107.1571
eV
Raw total energy
-107.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.1869
Total magnetisation
10.5486
μB

Additional Information

Prototype ID

A2B5C5_17_spg12

Decomposition

Pu CeRu

Computed at

2023-06-19 10:08:01.472028

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: agm005654451).

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 agm005654451
data_agm005654451
_cell_length_a     4.51340
_cell_length_b     5.65005
_cell_length_c     11.20579
_cell_angle_alpha  83.62326
_cell_angle_beta   78.38193
_cell_angle_gamma  66.45854
_cell_volume       256.45822
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.66006 0.68139 0.99848 1.00000
  Ce3 Ce 0.38998 0.93550 0.28454 1.00000
  Ce4 Ce 0.61002 0.06450 0.71546 1.00000
  Ce5 Ce 0.33994 0.31861 0.00152 1.00000
  Pu1 Pu 0.27039 0.70597 0.75325 1.00000
  Pu2 Pu 0.72961 0.29403 0.24675 1.00000
  Ru1 Ru 0.70773 0.11904 0.46550 1.00000
  Ru2 Ru 0.90895 0.39380 0.78830 1.00000
  Ru3 Ru 0.09105 0.60620 0.21170 1.00000
  Ru4 Ru 0.29227 0.88096 0.53450 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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