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Ce3Pu3In

Alexandria ALEX

Alex-ID: agm005404337 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ce3Pu3In
Alex-ID
agm005404337
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
417.97
ų
Cell a
7.4768
Å
Cell b
7.4768
Å
Cell c
7.4768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3In
In
2.00 · 14.3%
Ce
6.00 · 42.9%
Pu
6.00 · 42.9%

Energy & Stability

Energy above hull
1.1168
eV/atom
Formation energy
0.8820
eV/atom
Corrected total energy
-114.7863
eV
Raw total energy
-114.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
37.3665
Total magnetisation
35.8027
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Ce6PuIn2 Pu

Computed at

2022-10-04 11:46:37

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: agm005404337).

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 agm005404337
data_agm005404337
_cell_length_a     7.47676
_cell_length_b     7.47676
_cell_length_c     7.47676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.96567
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 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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