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K2RbPuCl5

Alexandria ALEX

Alex-ID: agm005178524 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K2RbPuCl5
Alex-ID
agm005178524
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.04
ų
Cell a
5.4204
Å
Cell b
7.7146
Å
Cell c
9.0500
Å
α angle
115.23
°
β angle
107.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbPuCl5
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Pu
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.1574
eV/atom
Corrected total energy
-43.1900
eV
Raw total energy
-43.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.1076
Total magnetisation
5.9428
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

RbPu2Cl6 RbCl KCl Pu

Computed at

2023-01-19 23:24:33.764013

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: agm005178524).

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 agm005178524
data_agm005178524
_cell_length_a     5.42039
_cell_length_b     7.71455
_cell_length_c     9.05000
_cell_angle_alpha  115.22780
_cell_angle_beta   107.42572
_cell_angle_gamma  90.00000
_cell_volume       323.03636
_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
  K1 K 0.20824 0.20824 0.41648 1.00000
  K2 K 0.79176 0.79176 0.58352 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.63467 0.88636 0.26934 1.00000
  Cl2 Cl 0.36533 0.11364 0.73066 1.00000
  Cl3 Cl 0.36533 0.61702 0.73066 1.00000
  Cl4 Cl 0.63467 0.38298 0.26934 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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