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CePu2O8

Alexandria ALEX

Alex-ID: agm005995015 · Space group: C2/m (#12)

Basic Information

Formula
CePu2O8
Alex-ID
agm005995015
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.79
ų
Cell a
4.4132
Å
Cell b
7.4626
Å
Cell c
6.3117
Å
α angle
126.26
°
β angle
85.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2O8
Ce
1.00 · 9.1%
Pu
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-3.1532
eV/atom
Corrected total energy
-108.9487
eV
Raw total energy
-103.3304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
5.5095
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

PuO3 CeO2

Computed at

2023-09-28 07:04:22

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: agm005995015).

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 agm005995015
data_agm005995015
_cell_length_a     4.41317
_cell_length_b     7.46258
_cell_length_c     6.31165
_cell_angle_alpha  126.26238
_cell_angle_beta   85.43896
_cell_angle_gamma  89.99980
_cell_volume       166.78858
_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 0.00000 0.00000 0.99999 1.00000
  Pu1 Pu 0.26945 0.36547 0.73104 1.00000
  Pu2 Pu 0.73055 0.63453 0.26894 1.00000
  O1 O 0.23384 0.57987 0.15972 1.00000
  O2 O 0.76616 0.42013 0.84026 1.00000
  O3 O 0.74476 0.87858 0.25878 1.00000
  O4 O 0.26252 0.15180 0.30357 1.00000
  O5 O 0.25531 0.61975 0.74140 1.00000
  O6 O 0.25524 0.12142 0.74120 1.00000
  O7 O 0.73748 0.84820 0.69642 1.00000
  O8 O 0.74469 0.38025 0.25859 1.00000
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