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CsPuReO6

Alexandria ALEX

Alex-ID: agm005069764 · Space group: Imma (#74)

Basic Information

Formula
CsPuReO6
Alex-ID
agm005069764
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
315.63
ų
Cell a
7.7888
Å
Cell b
7.4650
Å
Cell c
7.6529
Å
α angle
119.19
°
β angle
120.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuReO6
Cs
2.00 · 11.1%
Pu
2.00 · 11.1%
Re
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-2.6255
eV/atom
Corrected total energy
-162.0312
eV
Raw total energy
-153.6037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
11.9900
Total magnetisation
7.5446
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsReO4 PuO2

Computed at

2022-08-09 10:12:45.577725

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: agm005069764).

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 agm005069764
data_agm005069764
_cell_length_a     7.78878
_cell_length_b     7.46497
_cell_length_c     7.65286
_cell_angle_alpha  119.19110
_cell_angle_beta   120.58928
_cell_angle_gamma  90.00000
_cell_volume       315.62878
_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 0.86743 0.61743 0.73487 1.00000
  Cs2 Cs 0.13257 0.38257 0.26513 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  O1 O 0.45894 0.70894 0.91788 1.00000
  O2 O 0.82423 0.07423 0.64845 1.00000
  O3 O 0.79399 0.07841 0.24109 1.00000
  O4 O 0.44710 0.66268 0.24109 1.00000
  O5 O 0.44710 0.07841 0.24109 1.00000
  O6 O 0.79399 0.66268 0.24109 1.00000
  O7 O 0.54106 0.29106 0.08212 1.00000
  O8 O 0.17577 0.92577 0.35155 1.00000
  O9 O 0.20601 0.92159 0.75891 1.00000
  O10 O 0.55290 0.33732 0.75891 1.00000
  O11 O 0.55290 0.92159 0.75891 1.00000
  O12 O 0.20601 0.33732 0.75891 1.00000
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