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Rb2LiPu(Cl2O)2

Alexandria ALEX

Alex-ID: agm005231769 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2LiPu(Cl2O)2
Alex-ID
agm005231769
Elements
5
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.92
ų
Cell a
8.2716
Å
Cell b
8.2716
Å
Cell c
5.1658
Å
α angle
76.60
°
β angle
76.60
°
γ angle
57.00
°

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
0.1099
eV/atom
Formation energy
-2.4098
eV/atom
Corrected total energy
-57.2104
eV
Raw total energy
-55.8059
eV

Electronic Structure

Indirect band gap
0.3996
eV
Direct band gap
0.4029
eV
DOS at Fermi level
1.3802
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D2E4_30_spg12

Decomposition

Rb7Pu3(Cl2O)6 LiCl RbCl PuO2

Computed at

2023-04-21 07:23:39.995616

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: agm005231769).

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 agm005231769
data_agm005231769
_cell_length_a     8.27156
_cell_length_b     8.27156
_cell_length_c     5.16578
_cell_angle_alpha  76.60134
_cell_angle_beta   76.60134
_cell_angle_gamma  56.99769
_cell_volume       285.91896
_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 0.21718 0.21718 0.70006 1.00000
  Rb2 Rb 0.78282 0.78282 0.29994 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.67183 0.10649 0.74529 1.00000
  Cl2 Cl 0.10649 0.67183 0.74529 1.00000
  Cl3 Cl 0.32817 0.89351 0.25471 1.00000
  Cl4 Cl 0.89351 0.32817 0.25471 1.00000
  O1 O 0.58386 0.58386 0.70360 1.00000
  O2 O 0.41614 0.41614 0.29640 1.00000
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