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RbPuHgCl6

Alexandria ALEX

Alex-ID: agm005073740 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbPuHgCl6
Alex-ID
agm005073740
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
636.89
ų
Cell a
7.2028
Å
Cell b
7.2028
Å
Cell c
14.1751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuHgCl6
Rb
2.00 · 11.1%
Pu
2.00 · 11.1%
Hg
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.8761
eV/atom
Corrected total energy
-80.1360
eV
Raw total energy
-80.1360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0210
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Rb2PuCl6 HgCl2 PuCl3 HgCl

Computed at

2022-08-06 14:28:07.811012

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: agm005073740).

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 agm005073740
data_agm005073740
_cell_length_a     7.20285
_cell_length_b     7.20285
_cell_length_c     14.17509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       636.89028
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.66667 0.33333 0.25000 1.00000
  Hg2 Hg 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.62410 0.62549 0.14217 1.00000
  Cl2 Cl 0.00139 0.37590 0.14217 1.00000
  Cl3 Cl 0.37590 0.00139 0.64217 1.00000
  Cl4 Cl 0.99861 0.62410 0.85783 1.00000
  Cl5 Cl 0.37451 0.37590 0.35783 1.00000
  Cl6 Cl 0.00139 0.62549 0.35783 1.00000
  Cl7 Cl 0.62549 0.00139 0.85783 1.00000
  Cl8 Cl 0.62410 0.99861 0.35783 1.00000
  Cl9 Cl 0.99861 0.37451 0.64217 1.00000
  Cl10 Cl 0.37451 0.99861 0.14217 1.00000
  Cl11 Cl 0.62549 0.62410 0.64217 1.00000
  Cl12 Cl 0.37590 0.37451 0.85783 1.00000
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