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Ce2PuI6

Alexandria ALEX

Alex-ID: agm005758276 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PuI6
Alex-ID
agm005758276
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.11
ų
Cell a
4.3001
Å
Cell b
9.0761
Å
Cell c
11.0684
Å
α angle
111.70
°
β angle
90.00
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PuI6
Ce
2.00 · 22.2%
Pu
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.1844
eV/atom
Corrected total energy
-46.1596
eV
Raw total energy
-46.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
23.7290
Total magnetisation
10.0199
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

Ce2I5 PuI2 Pu

Computed at

2023-07-07 14:45:54.023240

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: agm005758276).

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 agm005758276
data_agm005758276
_cell_length_a     4.30008
_cell_length_b     9.07611
_cell_length_c     11.06841
_cell_angle_alpha  111.69734
_cell_angle_beta   89.99996
_cell_angle_gamma  103.70308
_cell_volume       388.10831
_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 0.67606 0.35215 0.84796 1.00000
  Ce2 Ce 0.32391 0.64787 0.15204 1.00000
  Pu1 Pu 1.00000 0.00000 0.50000 1.00000
  I1 I 0.31401 0.62804 0.85643 1.00000
  I2 I 0.68598 0.37198 0.14357 1.00000
  I3 I 0.96943 0.93889 0.19834 1.00000
  I4 I 0.63887 0.27774 0.53731 1.00000
  I5 I 0.03056 0.06113 0.80166 1.00000
  I6 I 0.36113 0.72226 0.46269 1.00000
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