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Ce3Pu3Cd

Alexandria ALEX

Alex-ID: agm005402353 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ce3Pu3Cd
Alex-ID
agm005402353
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
415.94
ų
Cell a
7.4647
Å
Cell b
7.4647
Å
Cell c
7.4647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3Cd
Cd
2.00 · 14.3%
Ce
6.00 · 42.9%
Pu
6.00 · 42.9%

Energy & Stability

Energy above hull
1.0430
eV/atom
Formation energy
0.9135
eV/atom
Corrected total energy
-110.6531
eV
Raw total energy
-110.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.9447
Total magnetisation
35.6281
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Ce6PuCd2 Pu

Computed at

2022-10-03 04:37:39

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: agm005402353).

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 agm005402353
data_agm005402353
_cell_length_a     7.46466
_cell_length_b     7.46466
_cell_length_c     7.46466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.93985
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.25000 0.50000 1.00000
  Ce2 Ce 0.00000 0.75000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.75000 1.00000
  Ce4 Ce 0.75000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.00000 0.25000 1.00000
  Ce6 Ce 0.25000 0.50000 0.00000 1.00000
  Pu1 Pu 0.25000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.25000 1.00000
  Pu3 Pu 0.50000 0.75000 0.00000 1.00000
  Pu4 Pu 0.75000 0.00000 0.50000 1.00000
  Pu5 Pu 0.00000 0.50000 0.75000 1.00000
  Pu6 Pu 0.50000 0.25000 0.00000 1.00000
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