Navigation

HEAS Data Platform · Materials Science Database

RbPuCl4

Alexandria ALEX

Alex-ID: agm003736366 · Space group: C2/c (#15)

Basic Information

Formula
RbPuCl4
Alex-ID
agm003736366
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
396.58
ų
Cell a
6.9017
Å
Cell b
8.4146
Å
Cell c
8.4990
Å
α angle
113.97
°
β angle
107.32
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuCl4
Rb
2.00 · 16.7%
Pu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-2.2912
eV/atom
Corrected total energy
-68.1244
eV
Raw total energy
-68.1244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.4989
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Rb2PuCl5 PuCl3

Computed at

2022-04-18 09:43:06.437617

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: agm003736366).

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 agm003736366
data_agm003736366
_cell_length_a     6.90172
_cell_length_b     8.41462
_cell_length_c     8.49899
_cell_angle_alpha  113.96754
_cell_angle_beta   107.32223
_cell_angle_gamma  102.63533
_cell_volume       396.58035
_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 0.38976 0.63976 0.27952 1.00000
  Rb2 Rb 0.61024 0.36024 0.72048 1.00000
  Pu1 Pu 0.23243 0.98243 0.96486 1.00000
  Pu2 Pu 0.76757 0.01757 0.03514 1.00000
  Cl1 Cl 0.00836 0.20491 0.88887 1.00000
  Cl2 Cl 0.80543 0.74922 0.69349 1.00000
  Cl3 Cl 0.38052 0.68397 0.88887 1.00000
  Cl4 Cl 0.38807 0.94428 0.69349 1.00000
  Cl5 Cl 0.61193 0.05572 0.30651 1.00000
  Cl6 Cl 0.61948 0.31603 0.11113 1.00000
  Cl7 Cl 0.19457 0.25078 0.30651 1.00000
  Cl8 Cl 0.99164 0.79509 0.11113 1.00000
Get direct link