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Ce3Pu3Ga5

Alexandria ALEX

Alex-ID: agm005684019 · Space group: P1 (#1)

Basic Information

Formula
Ce3Pu3Ga5
Alex-ID
agm005684019
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
244.37
ų
Cell a
5.3808
Å
Cell b
8.6361
Å
Cell c
10.9036
Å
α angle
123.89
°
β angle
42.08
°
γ angle
97.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3Ga5
Ce
3.00 · 27.3%
Pu
3.00 · 27.3%
Ga
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.2716
eV/atom
Corrected total energy
-78.9316
eV
Raw total energy
-78.9316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.0315
Total magnetisation
5.7283
μB

Additional Information

Prototype ID

A3B3C5_85_spg1

Decomposition

Ce3Ga5 Pu

Computed at

2023-06-23 04:27:17.271575

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: agm005684019).

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 agm005684019
data_agm005684019
_cell_length_a     5.38081
_cell_length_b     8.63611
_cell_length_c     10.90362
_cell_angle_alpha  123.88734
_cell_angle_beta   42.08247
_cell_angle_gamma  97.84248
_cell_volume       244.36800
_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 0.30910 0.78208 0.14460 1.00000
  Ce2 Ce 0.21159 0.38324 0.44976 1.00000
  Ce3 Ce 0.39874 0.09632 0.78491 1.00000
  Pu1 Pu 0.05669 0.80807 0.92040 1.00000
  Pu2 Pu 0.96567 0.89254 0.77154 1.00000
  Pu3 Pu 0.18183 0.10558 0.17361 1.00000
  Ga1 Ga 0.68130 0.62233 0.22066 1.00000
  Ga2 Ga 0.33878 0.38904 0.72176 1.00000
  Ga3 Ga 0.65220 0.32728 0.97288 1.00000
  Ga4 Ga 0.84900 0.55359 0.37313 1.00000
  Ga5 Ga 0.35511 0.03996 0.46675 1.00000
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