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Ce2Pu5Cr2

Alexandria ALEX

Alex-ID: agm009962233 · Space group: P-1 (#2)

Basic Information

Formula
Ce2Pu5Cr2
Alex-ID
agm009962233
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.40
ų
Cell a
4.9854
Å
Cell b
5.4249
Å
Cell c
7.5136
Å
α angle
77.51
°
β angle
90.54
°
γ angle
69.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu5Cr2
Ce
2.00 · 22.2%
Pu
5.00 · 55.6%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.2235
eV/atom
Corrected total energy
-100.7630
eV
Raw total energy
-100.7630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.4821
Total magnetisation
1.3955
μB

Additional Information

Prototype ID

A2B2C5_464_spg12

Decomposition

Ce6Pu Pu Cr

Computed at

2024-03-25 05:09:36.405692

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: agm009962233).

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 agm009962233
data_agm009962233
_cell_length_a     4.98535
_cell_length_b     5.42492
_cell_length_c     7.51363
_cell_angle_alpha  77.50900
_cell_angle_beta   90.53938
_cell_angle_gamma  69.02031
_cell_volume       184.40244
_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 0.04141 0.42024 0.25480 1.00000
  Ce2 Ce 0.95859 0.57976 0.74520 1.00000
  Pu1 Pu 0.40776 0.93410 0.70314 1.00000
  Pu2 Pu 0.59224 0.06590 0.29686 1.00000
  Pu3 Pu 0.66902 0.23811 0.57375 1.00000
  Pu4 Pu 0.33098 0.76189 0.42625 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50933 0.71835 0.05213 1.00000
  Cr2 Cr 0.49067 0.28165 0.94787 1.00000
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