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Ce5(PuCo)2

Alexandria ALEX

Alex-ID: agm008987652 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(PuCo)2
Alex-ID
agm008987652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.94
ų
Cell a
4.1497
Å
Cell b
5.8199
Å
Cell c
9.5080
Å
α angle
96.39
°
β angle
102.50
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(PuCo)2
Ce
5.00 · 55.6%
Pu
2.00 · 22.2%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-73.0998
eV
Raw total energy
-73.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.5879
Total magnetisation
11.2981
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Ce6Pu Pu CeCo

Computed at

2024-07-18 07:25:48.093531

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: agm008987652).

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 agm008987652
data_agm008987652
_cell_length_a     4.14965
_cell_length_b     5.81994
_cell_length_c     9.50802
_cell_angle_alpha  96.39401
_cell_angle_beta   102.50407
_cell_angle_gamma  110.87582
_cell_volume       204.94096
_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 0.25023 0.12237 0.38030 1.00000
  Ce2 Ce 0.74977 0.87763 0.61970 1.00000
  Ce3 Ce 0.60319 0.37225 0.83278 1.00000
  Ce4 Ce 0.39681 0.62775 0.16722 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.02461 0.39219 0.65342 1.00000
  Pu2 Pu 0.97539 0.60781 0.34658 1.00000
  Co1 Co 0.65721 0.18899 0.12399 1.00000
  Co2 Co 0.34279 0.81101 0.87601 1.00000
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