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Rb5Pu2O6

Alexandria ALEX

Alex-ID: agm005672777 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb5Pu2O6
Alex-ID
agm005672777
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
694.08
ų
Cell a
7.2464
Å
Cell b
7.2464
Å
Cell c
14.9585
Å
α angle
78.86
°
β angle
78.86
°
γ angle
65.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Pu2O6
Rb
10.00 · 38.5%
Pu
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-2.2185
eV/atom
Corrected total energy
-184.1820
eV
Raw total energy
-175.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
30.3587
Total magnetisation
17.9915
μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

Rb2PuO3 Rb

Computed at

2023-06-20 13:50:04.861021

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: agm005672777).

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 agm005672777
data_agm005672777
_cell_length_a     7.24638
_cell_length_b     7.24638
_cell_length_c     14.95851
_cell_angle_alpha  78.85811
_cell_angle_beta   78.85811
_cell_angle_gamma  65.21143
_cell_volume       694.08323
_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
  Rb1 Rb 0.71655 0.23803 0.00978 1.00000
  Rb2 Rb 0.76197 0.28345 0.49022 1.00000
  Rb3 Rb 0.28345 0.76197 0.99022 1.00000
  Rb4 Rb 0.23803 0.71655 0.50978 1.00000
  Rb5 Rb 0.72216 0.98017 0.71476 1.00000
  Rb6 Rb 0.01983 0.27784 0.78524 1.00000
  Rb7 Rb 0.27784 0.01983 0.28524 1.00000
  Rb8 Rb 0.98017 0.72216 0.21476 1.00000
  Rb9 Rb 0.36815 0.63185 0.75000 1.00000
  Rb10 Rb 0.63185 0.36815 0.25000 1.00000
  Pu1 Pu 0.29663 0.16126 0.56174 1.00000
  Pu2 Pu 0.83874 0.70337 0.93826 1.00000
  Pu3 Pu 0.70337 0.83874 0.43826 1.00000
  Pu4 Pu 0.16126 0.29663 0.06174 1.00000
  O1 O 0.06136 0.06629 0.61553 1.00000
  O2 O 0.93371 0.93864 0.88447 1.00000
  O3 O 0.93864 0.93371 0.38447 1.00000
  O4 O 0.06629 0.06136 0.11553 1.00000
  O5 O 0.37841 0.32851 0.63344 1.00000
  O6 O 0.67149 0.62159 0.86656 1.00000
  O7 O 0.62159 0.67149 0.36656 1.00000
  O8 O 0.32851 0.37841 0.13344 1.00000
  O9 O 0.54554 0.87019 0.58314 1.00000
  O10 O 0.12981 0.45446 0.91686 1.00000
  O11 O 0.45446 0.12981 0.41686 1.00000
  O12 O 0.87019 0.54554 0.08314 1.00000
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