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CsPu(IO4)2

Alexandria ALEX

Alex-ID: agm004875271 · Space group: C2/m (#12)

Basic Information

Formula
CsPu(IO4)2
Alex-ID
agm004875271
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.94
ų
Cell a
5.8722
Å
Cell b
8.0246
Å
Cell c
7.9908
Å
α angle
44.17
°
β angle
68.44
°
γ angle
68.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu(IO4)2
Cs
1.00 · 8.3%
Pu
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
-1.6070
eV/atom
Corrected total energy
-77.2383
eV
Raw total energy
-71.6200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.4414
Total magnetisation
0.5122
μB

Additional Information

Prototype ID

ABC2D8_897_spg12

Decomposition

Cs2I4O11 Pu2O5

Computed at

2023-01-03 06:14:01.162001

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: agm004875271).

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 agm004875271
data_agm004875271
_cell_length_a     5.87219
_cell_length_b     8.02460
_cell_length_c     7.99080
_cell_angle_alpha  44.16659
_cell_angle_beta   68.44251
_cell_angle_gamma  68.53783
_cell_volume       240.94177
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.21778 0.34767 0.21677 1.00000
  I2 I 0.78222 0.65233 0.78323 1.00000
  O1 O 0.91340 0.44352 0.72968 1.00000
  O2 O 0.71916 0.44448 0.11720 1.00000
  O3 O 0.08660 0.55648 0.27032 1.00000
  O4 O 0.28084 0.55552 0.88280 1.00000
  O5 O 0.69405 0.97621 0.19354 1.00000
  O6 O 0.30595 0.02379 0.80646 1.00000
  O7 O 0.13620 0.97621 0.19354 1.00000
  O8 O 0.86380 0.02379 0.80646 1.00000
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