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Rb2LiPu(Cl2O)2

Alexandria ALEX

Alex-ID: agm005281750 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Rb2LiPu(Cl2O)2
Alex-ID
agm005281750
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.53
ų
Cell a
6.1137
Å
Cell b
7.0254
Å
Cell c
7.0254
Å
α angle
64.99
°
β angle
100.88
°
γ angle
100.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiPu(Cl2O)2
Rb
2.00 · 20.0%
Li
1.00 · 10.0%
Pu
1.00 · 10.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-2.4735
eV/atom
Corrected total energy
-57.8475
eV
Raw total energy
-56.4429
eV

Electronic Structure

Indirect band gap
0.3452
eV
Direct band gap
0.3592
eV
DOS at Fermi level
2.2422
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D2E4_29_spg1

Decomposition

Rb7Pu3(Cl2O)6 LiCl RbCl PuO2

Computed at

2024-10-15 21:41:52

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: agm005281750).

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 agm005281750
data_agm005281750
_cell_length_a     6.11366
_cell_length_b     7.02536
_cell_length_c     7.02536
_cell_angle_alpha  64.99411
_cell_angle_beta   100.87742
_cell_angle_gamma  100.87742
_cell_volume       266.52717
_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 0.69256 0.86481 0.86481 1.00000
  Rb2 Rb 0.28699 0.15055 0.15055 1.00000
  Li1 Li 0.06368 0.67463 0.67463 1.00000
  Pu1 Pu 0.47644 0.49687 0.49687 1.00000
  Cl1 Cl 0.79425 0.85547 0.38079 1.00000
  Cl2 Cl 0.79425 0.38079 0.85547 1.00000
  Cl3 Cl 0.21542 0.11490 0.65910 1.00000
  Cl4 Cl 0.21542 0.65910 0.11490 1.00000
  O1 O 0.61218 0.37597 0.37597 1.00000
  O2 O 0.33842 0.62134 0.62134 1.00000
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