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CePu2Cl8

Alexandria ALEX

Alex-ID: agm003533950 · Space group: C2/m (#12)

Basic Information

Formula
CePu2Cl8
Alex-ID
agm003533950
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.14
ų
Cell a
5.4688
Å
Cell b
7.5422
Å
Cell c
7.5422
Å
α angle
111.59
°
β angle
98.48
°
γ angle
98.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Cl8
Ce
1.00 · 9.1%
Pu
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.3513
eV/atom
Corrected total energy
-70.4933
eV
Raw total energy
-70.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
32.7261
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Pu2Cl5 CeCl3

Computed at

2022-03-14 00:23:58.136462

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: agm003533950).

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 agm003533950
data_agm003533950
_cell_length_a     5.46876
_cell_length_b     7.54221
_cell_length_c     7.54221
_cell_angle_alpha  111.59047
_cell_angle_beta   98.47735
_cell_angle_gamma  98.47735
_cell_volume       279.14011
_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
  Pu1 Pu 0.00000 0.31695 0.68305 1.00000
  Pu2 Pu 0.00000 0.68305 0.31695 1.00000
  Cl1 Cl 0.90554 0.93448 0.67719 1.00000
  Cl2 Cl 0.90554 0.67719 0.93448 1.00000
  Cl3 Cl 0.31733 0.64020 0.64020 1.00000
  Cl4 Cl 0.50000 0.77015 0.22985 1.00000
  Cl5 Cl 0.50000 0.22985 0.77015 1.00000
  Cl6 Cl 0.68267 0.35980 0.35980 1.00000
  Cl7 Cl 0.09446 0.32281 0.06552 1.00000
  Cl8 Cl 0.09446 0.06552 0.32281 1.00000
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