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Ce5(YPu)2

Alexandria ALEX

Alex-ID: agm009447769 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(YPu)2
Alex-ID
agm009447769
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.51
ų
Cell a
5.4766
Å
Cell b
6.5982
Å
Cell c
7.7511
Å
α angle
104.48
°
β angle
110.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(YPu)2
Ce
5.00 · 55.6%
Y
2.00 · 22.2%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-70.4760
eV
Raw total energy
-70.4760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
17.1340
Total magnetisation
11.7349
μB

Additional Information

Prototype ID

A2B2C5_717_spg2

Decomposition

Pu Y Ce6Pu

Computed at

2024-07-20 02:20:16.343729

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: agm009447769).

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 agm009447769
data_agm009447769
_cell_length_a     5.47665
_cell_length_b     6.59816
_cell_length_c     7.75113
_cell_angle_alpha  104.48070
_cell_angle_beta   110.68413
_cell_angle_gamma  89.99271
_cell_volume       252.50896
_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 0.59040 0.32797 0.18055 1.00000
  Ce2 Ce 0.40960 0.67203 0.81945 1.00000
  Ce3 Ce 0.77385 0.82683 0.54797 1.00000
  Ce4 Ce 0.22615 0.17317 0.45203 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.86588 0.36182 0.73161 1.00000
  Y2 Y 0.13412 0.63818 0.26839 1.00000
  Pu1 Pu 0.39947 0.07805 0.79885 1.00000
  Pu2 Pu 0.60053 0.92195 0.20115 1.00000
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