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CePu3Al8

Alexandria ALEX

Alex-ID: agm003587643 · Space group: R3m (#160)

Basic Information

Formula
CePu3Al8
Alex-ID
agm003587643
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
238.46
ų
Cell a
5.5296
Å
Cell b
5.5296
Å
Cell c
9.5543
Å
α angle
73.18
°
β angle
73.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3Al8
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-83.5322
eV
Raw total energy
-83.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.3363
Total magnetisation
6.4674
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CePuAl4 PuAl2

Computed at

2022-04-03 08:54:52.766356

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: agm003587643).

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 agm003587643
data_agm003587643
_cell_length_a     5.52964
_cell_length_b     5.52964
_cell_length_c     9.55433
_cell_angle_alpha  73.17925
_cell_angle_beta   73.17925
_cell_angle_gamma  60.00000
_cell_volume       238.46005
_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 0.87515 0.87515 0.37456 1.00000
  Pu1 Pu 0.37563 0.37563 0.87310 1.00000
  Pu2 Pu 0.99995 0.99995 0.00016 1.00000
  Pu3 Pu 0.49903 0.49903 0.50292 1.00000
  Al1 Al 0.93813 0.43829 0.18529 1.00000
  Al2 Al 0.43601 0.93732 0.68936 1.00000
  Al3 Al 0.43829 0.43829 0.18529 1.00000
  Al4 Al 0.93732 0.93732 0.68936 1.00000
  Al5 Al 0.18721 0.18721 0.43837 1.00000
  Al6 Al 0.68768 0.68768 0.93695 1.00000
  Al7 Al 0.43829 0.93813 0.18529 1.00000
  Al8 Al 0.93732 0.43601 0.68936 1.00000
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