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Ce6Pu8Ru

Alexandria ALEX

Alex-ID: agm073000345 · Space group: R-3 (#148)

Basic Information

Formula
Ce6Pu8Ru
Alex-ID
agm073000345
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
342.08
ų
Cell a
7.0986
Å
Cell b
7.0986
Å
Cell c
7.0986
Å
α angle
79.64
°
β angle
79.64
°
γ angle
79.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Pu8Ru
Ce
6.00 · 40.0%
Pu
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-157.7780
eV
Raw total energy
-157.7780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.6615
Total magnetisation
19.7903
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ce16Ru9 Ce6Pu Pu

Computed at

2024-10-07 08:40:29.428049

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: agm073000345).

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 agm073000345
data_agm073000345
_cell_length_a     7.09857
_cell_length_b     7.09857
_cell_length_c     7.09857
_cell_angle_alpha  79.64018
_cell_angle_beta   79.64018
_cell_angle_gamma  79.64018
_cell_volume       342.08256
_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 0.82682 0.66183 0.36294 1.00000
  Ce2 Ce 0.66183 0.36294 0.82682 1.00000
  Ce3 Ce 0.36294 0.82682 0.66183 1.00000
  Ce4 Ce 0.17318 0.33817 0.63706 1.00000
  Ce5 Ce 0.33817 0.63706 0.17318 1.00000
  Ce6 Ce 0.63706 0.17318 0.33817 1.00000
  Pu1 Pu 0.73880 0.73880 0.73880 1.00000
  Pu2 Pu 0.26120 0.26120 0.26120 1.00000
  Pu3 Pu 0.05415 0.63379 0.83805 1.00000
  Pu4 Pu 0.63379 0.83805 0.05415 1.00000
  Pu5 Pu 0.83805 0.05415 0.63379 1.00000
  Pu6 Pu 0.94585 0.36621 0.16195 1.00000
  Pu7 Pu 0.36621 0.16195 0.94585 1.00000
  Pu8 Pu 0.16195 0.94585 0.36621 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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