Navigation

HEAS Data Platform · Materials Science Database

Rb2PuPbCl6

Alexandria ALEX

Alex-ID: agm004932071 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Rb2PuPbCl6
Alex-ID
agm004932071
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
742.70
ų
Cell a
7.8840
Å
Cell b
8.3106
Å
Cell c
11.3353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuPbCl6
Rb
4.00 · 20.0%
Pu
2.00 · 10.0%
Pb
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-1.9951
eV/atom
Corrected total energy
-94.8999
eV
Raw total energy
-94.8999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
38.3668
Total magnetisation
12.0098
μB

Additional Information

Prototype ID

ABC2D6_639_spg59

Decomposition

Rb2PuCl5 Pb PbCl2

Computed at

2022-07-22 08:47:09.816848

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: agm004932071).

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 agm004932071
data_agm004932071
_cell_length_a     7.88400
_cell_length_b     8.31056
_cell_length_c     11.33534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       742.69586
_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 0.50000 0.80750 0.20833 1.00000
  Rb2 Rb 0.00000 0.19250 0.70833 1.00000
  Rb3 Rb 0.50000 0.80750 0.79167 1.00000
  Rb4 Rb 0.00000 0.19250 0.29167 1.00000
  Pu1 Pu 0.50000 0.22383 0.50000 1.00000
  Pu2 Pu 0.00000 0.77617 0.00000 1.00000
  Pb1 Pb 0.00000 0.71700 0.50000 1.00000
  Pb2 Pb 0.50000 0.28300 0.00000 1.00000
  Cl1 Cl 0.50000 0.21421 0.25437 1.00000
  Cl2 Cl 0.50000 0.21421 0.74563 1.00000
  Cl3 Cl 0.00000 0.78579 0.24563 1.00000
  Cl4 Cl 0.00000 0.78579 0.75437 1.00000
  Cl5 Cl 0.25407 0.97962 0.50000 1.00000
  Cl6 Cl 0.74593 0.97962 0.50000 1.00000
  Cl7 Cl 0.23035 0.43727 0.50000 1.00000
  Cl8 Cl 0.76965 0.43727 0.50000 1.00000
  Cl9 Cl 0.73035 0.56273 0.00000 1.00000
  Cl10 Cl 0.26965 0.56273 0.00000 1.00000
  Cl11 Cl 0.24593 0.02038 0.00000 1.00000
  Cl12 Cl 0.75407 0.02038 0.00000 1.00000
Get direct link