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Ce5Sm3Pu

Alexandria ALEX

Alex-ID: agm072256359 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Sm3Pu
Alex-ID
agm072256359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.28
ų
Cell a
6.2211
Å
Cell b
6.9754
Å
Cell c
7.5622
Å
α angle
105.80
°
β angle
101.48
°
γ angle
117.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Sm3Pu
Ce
5.00 · 55.6%
Sm
3.00 · 33.3%
Pu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-57.0254
eV
Raw total energy
-57.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
19.5642
Total magnetisation
2.2085
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

Pu Sm Ce6Pu

Computed at

2024-09-23 22:47:57.634880

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: agm072256359).

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 agm072256359
data_agm072256359
_cell_length_a     6.22109
_cell_length_b     6.97536
_cell_length_c     7.56220
_cell_angle_alpha  105.79505
_cell_angle_beta   101.48419
_cell_angle_gamma  117.42089
_cell_volume       259.27945
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.87556 0.87925 0.26559 1.00000
  Ce3 Ce 0.12444 0.12075 0.73441 1.00000
  Ce4 Ce 0.60984 0.61355 0.73412 1.00000
  Ce5 Ce 0.39016 0.38645 0.26588 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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