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CsPu(SeO3)2

Alexandria ALEX

Alex-ID: agm015689652 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsPu(SeO3)2
Alex-ID
agm015689652
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
442.15
ų
Cell a
7.2920
Å
Cell b
7.2920
Å
Cell c
8.9145
Å
α angle
80.21
°
β angle
99.79
°
γ angle
76.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu(SeO3)2
Cs
2.00 · 10.0%
Pu
2.00 · 10.0%
Se
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-2.0227
eV/atom
Corrected total energy
-144.2906
eV
Raw total energy
-135.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.0470
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_557_spg15

Decomposition

Pu(SeO3)2 Cs2Se2O5 PuO2 Se

Computed at

2025-02-21 18:36:50

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: agm015689652).

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 agm015689652
data_agm015689652
_cell_length_a     7.29195
_cell_length_b     7.29195
_cell_length_c     8.91451
_cell_angle_alpha  80.20847
_cell_angle_beta   99.79153
_cell_angle_gamma  76.05262
_cell_volume       442.15455
_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 0.19680 0.19680 0.25000 1.00000
  Cs2 Cs 0.80320 0.80320 0.75000 1.00000
  Pu1 Pu 0.64142 0.64142 0.25000 1.00000
  Pu2 Pu 0.35858 0.35858 0.75000 1.00000
  Se1 Se 0.31720 0.86081 0.85882 1.00000
  Se2 Se 0.86081 0.31720 0.64118 1.00000
  Se3 Se 0.68280 0.13919 0.14118 1.00000
  Se4 Se 0.13919 0.68280 0.35882 1.00000
  O1 O 0.30809 0.71648 0.24988 1.00000
  O2 O 0.71648 0.30809 0.25012 1.00000
  O3 O 0.69191 0.28352 0.75012 1.00000
  O4 O 0.28352 0.69191 0.74988 1.00000
  O5 O 0.96484 0.62854 0.22908 1.00000
  O6 O 0.62854 0.96484 0.27092 1.00000
  O7 O 0.03516 0.37146 0.77092 1.00000
  O8 O 0.37146 0.03516 0.72908 1.00000
  O9 O 0.25414 0.45658 0.48095 1.00000
  O10 O 0.45658 0.25414 0.01905 1.00000
  O11 O 0.74586 0.54342 0.51905 1.00000
  O12 O 0.54342 0.74586 0.98095 1.00000
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