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Ce9Pu2Al3

Alexandria ALEX

Alex-ID: agm005640084 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ce9Pu2Al3
Alex-ID
agm005640084
Elements
3
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
696.86
ų
Cell a
8.8701
Å
Cell b
8.8701
Å
Cell c
8.8701
Å
α angle
88.17
°
β angle
88.17
°
γ angle
88.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce9Pu2Al3
Ce
18.00 · 64.3%
Pu
4.00 · 14.3%
Al
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1274
eV/atom
Corrected total energy
-190.1769
eV
Raw total energy
-190.1769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
44.3941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_26_spg167

Decomposition

Ce6PuAl2 Pu

Computed at

2023-06-16 13:56:35.624173

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: agm005640084).

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 agm005640084
data_agm005640084
_cell_length_a     8.87015
_cell_length_b     8.87015
_cell_length_c     8.87015
_cell_angle_alpha  88.17387
_cell_angle_beta   88.17386
_cell_angle_gamma  88.17386
_cell_volume       696.85776
_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 0.74934 0.92697 0.09989 1.00000
  Ce2 Ce 0.07303 0.90011 0.25066 1.00000
  Ce3 Ce 0.25000 0.41150 0.08850 1.00000
  Ce4 Ce 0.57303 0.75066 0.40011 1.00000
  Ce5 Ce 0.58850 0.91150 0.75000 1.00000
  Ce6 Ce 0.91150 0.75000 0.58850 1.00000
  Ce7 Ce 0.24934 0.59989 0.42697 1.00000
  Ce8 Ce 0.59989 0.42697 0.24934 1.00000
  Ce9 Ce 0.90011 0.25066 0.07303 1.00000
  Ce10 Ce 0.09989 0.74934 0.92697 1.00000
  Ce11 Ce 0.40011 0.57303 0.75066 1.00000
  Ce12 Ce 0.41150 0.08850 0.25000 1.00000
  Ce13 Ce 0.75066 0.40011 0.57303 1.00000
  Ce14 Ce 0.08850 0.25000 0.41150 1.00000
  Ce15 Ce 0.42697 0.24934 0.59989 1.00000
  Ce16 Ce 0.75000 0.58850 0.91150 1.00000
  Ce17 Ce 0.92697 0.09989 0.74934 1.00000
  Ce18 Ce 0.25066 0.07303 0.90011 1.00000
  Pu1 Pu 0.14600 0.14600 0.14600 1.00000
  Pu2 Pu 0.64600 0.64600 0.64600 1.00000
  Pu3 Pu 0.85400 0.85400 0.85400 1.00000
  Pu4 Pu 0.35400 0.35400 0.35400 1.00000
  Al1 Al 0.42291 0.75000 0.07709 1.00000
  Al2 Al 0.25000 0.92291 0.57709 1.00000
  Al3 Al 0.92291 0.57709 0.25000 1.00000
  Al4 Al 0.07709 0.42291 0.75000 1.00000
  Al5 Al 0.75000 0.07709 0.42291 1.00000
  Al6 Al 0.57709 0.25000 0.92291 1.00000
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