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Rb2PuCl8

Alexandria ALEX

Alex-ID: agm005979321 · Space group: C2/m (#12)

Basic Information

Formula
Rb2PuCl8
Alex-ID
agm005979321
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.34
ų
Cell a
8.0209
Å
Cell b
8.7842
Å
Cell c
8.7842
Å
α angle
64.32
°
β angle
56.92
°
γ angle
56.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuCl8
Rb
2.00 · 18.2%
Pu
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.9497
eV/atom
Corrected total energy
-47.7440
eV
Raw total energy
-47.7440
eV

Electronic Structure

Indirect band gap
0.3552
eV
Direct band gap
0.3558
eV
DOS at Fermi level
3.4979
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C8_1342_spg12

Decomposition

RbPuCl6 Rb2PuCl6 RbCl5

Computed at

2023-09-26 01:48:26

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: agm005979321).

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 agm005979321
data_agm005979321
_cell_length_a     8.02086
_cell_length_b     8.78419
_cell_length_c     8.78419
_cell_angle_alpha  64.31588
_cell_angle_beta   56.91797
_cell_angle_gamma  56.91796
_cell_volume       426.34316
_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 0.12295 0.26585 0.26585 1.00000
  Rb2 Rb 0.87705 0.73415 0.73415 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.89589 0.11242 0.72364 1.00000
  Cl2 Cl 0.10411 0.27636 0.88758 1.00000
  Cl3 Cl 0.60232 0.20000 0.20000 1.00000
  Cl4 Cl 0.39768 0.80000 0.80000 1.00000
  Cl5 Cl 0.89589 0.72364 0.11242 1.00000
  Cl6 Cl 0.10411 0.88758 0.27636 1.00000
  Cl7 Cl 0.53539 0.42019 0.42019 1.00000
  Cl8 Cl 0.46461 0.57981 0.57981 1.00000
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