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RbPmPuCl6

Alexandria ALEX

Alex-ID: agm005073744 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbPmPuCl6
Alex-ID
agm005073744
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
662.02
ų
Cell a
7.2819
Å
Cell b
7.2819
Å
Cell c
14.4161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPmPuCl6
Rb
2.00 · 11.1%
Pm
2.00 · 11.1%
Pu
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-2.4549
eV/atom
Corrected total energy
-99.3349
eV
Raw total energy
-99.3349
eV

Electronic Structure

Indirect band gap
0.0744
eV
Direct band gap
0.0802
eV
DOS at Fermi level
30.5795
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Rb2PmCl5 PmCl3 RbPu2Cl6 Pu

Computed at

2022-08-06 14:09:22.835407

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: agm005073744).

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 agm005073744
data_agm005073744
_cell_length_a     7.28192
_cell_length_b     7.28192
_cell_length_c     14.41613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       662.02005
_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
  Pm1 Pm 0.66667 0.33333 0.25000 1.00000
  Pm2 Pm 0.33333 0.66667 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.63508 0.62655 0.14086 1.00000
  Cl2 Cl 0.99148 0.36492 0.14086 1.00000
  Cl3 Cl 0.36492 0.99148 0.64086 1.00000
  Cl4 Cl 0.00852 0.63508 0.85914 1.00000
  Cl5 Cl 0.37345 0.36492 0.35914 1.00000
  Cl6 Cl 0.99148 0.62655 0.35914 1.00000
  Cl7 Cl 0.62655 0.99148 0.85914 1.00000
  Cl8 Cl 0.63508 0.00852 0.35914 1.00000
  Cl9 Cl 0.00852 0.37345 0.64086 1.00000
  Cl10 Cl 0.37345 0.00852 0.14086 1.00000
  Cl11 Cl 0.62655 0.63508 0.64086 1.00000
  Cl12 Cl 0.36492 0.37345 0.85914 1.00000
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