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Ce4PuAl

Alexandria ALEX

Alex-ID: agm003741237 · Space group: Pnc2 (#30)

Alexandria Database API

Basic Information

Formula
Ce4PuAl
Alex-ID
agm003741237
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
334.58
ų
Cell a
6.7537
Å
Cell b
7.2569
Å
Cell c
6.8266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4PuAl
Ce
8.00 · 66.7%
Pu
2.00 · 16.7%
Al
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
0.0948
eV/atom
Corrected total energy
-82.4889
eV
Raw total energy
-82.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.0194
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

Ce6PuAl2 Ce6Pu Pu

Computed at

2022-04-18 08:31:44.411895

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: agm003741237).

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 agm003741237
data_agm003741237
_cell_length_a     6.75366
_cell_length_b     7.25694
_cell_length_c     6.82656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.57579
_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 0.26140 0.85886 0.08144 1.00000
  Ce2 Ce 0.18211 0.28047 0.88888 1.00000
  Ce3 Ce 0.31789 0.28047 0.38888 1.00000
  Ce4 Ce 0.23860 0.85886 0.58144 1.00000
  Ce5 Ce 0.68211 0.71953 0.38888 1.00000
  Ce6 Ce 0.76140 0.14114 0.58144 1.00000
  Ce7 Ce 0.73860 0.14114 0.08144 1.00000
  Ce8 Ce 0.81789 0.71953 0.88888 1.00000
  Pu1 Pu 0.00000 0.00000 0.82898 1.00000
  Pu2 Pu 0.50000 0.00000 0.32898 1.00000
  Al1 Al 0.00000 0.50000 0.23039 1.00000
  Al2 Al 0.50000 0.50000 0.73039 1.00000
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