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Ce3Pu

Alexandria ALEX

Alex-ID: agm015828080 · Space group: P-1 (#2)

Basic Information

Formula
Ce3Pu
Alex-ID
agm015828080
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.59
ų
Cell a
6.1059
Å
Cell b
5.5799
Å
Cell c
8.0441
Å
α angle
84.04
°
β angle
129.57
°
γ angle
99.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu
Ce
6.00 · 75.0%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-63.9157
eV
Raw total energy
-63.9157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.3058
Total magnetisation
9.9734
μB

Additional Information

Prototype ID

AB3_1853_spg1

Decomposition

Ce6Pu Pu

Computed at

2024-11-23 16:53:40.824045

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: agm015828080).

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 agm015828080
data_agm015828080
_cell_length_a     6.10595
_cell_length_b     5.57989
_cell_length_c     8.04411
_cell_angle_alpha  84.04295
_cell_angle_beta   129.57415
_cell_angle_gamma  99.09474
_cell_volume       208.59364
_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 0.01299 0.74183 0.14271 1.00000
  Ce2 Ce 0.21188 0.19408 0.40240 1.00000
  Ce3 Ce 0.29601 0.67846 0.71325 1.00000
  Ce4 Ce 0.78812 0.80592 0.59760 1.00000
  Ce5 Ce 0.70399 0.32154 0.28675 1.00000
  Ce6 Ce 0.98701 0.25817 0.85729 1.00000
  Pu1 Pu 0.52767 0.15674 0.83080 1.00000
  Pu2 Pu 0.47233 0.84326 0.16920 1.00000
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