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Rb2PuF6

Alexandria ALEX

Alex-ID: agm017384666 · Space group: Immm (#71)

Basic Information

Formula
Rb2PuF6
Alex-ID
agm017384666
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.28
ų
Cell a
7.4799
Å
Cell b
7.4799
Å
Cell c
7.4799
Å
α angle
147.82
°
β angle
128.27
°
γ angle
62.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuF6
Rb
2.00 · 22.2%
Pu
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-3.5274
eV/atom
Corrected total energy
-56.5368
eV
Raw total energy
-56.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.0624
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_332_spg12

Decomposition

Rb2PuF6

Computed at

2024-12-31 03:54:46

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: agm017384666).

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 agm017384666
data_agm017384666
_cell_length_a     7.47989
_cell_length_b     7.47989
_cell_length_c     7.47989
_cell_angle_alpha  147.81690
_cell_angle_beta   128.26929
_cell_angle_gamma  62.24391
_cell_volume       173.27978
_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 0.16544 0.66544 0.50000 1.00000
  Rb2 Rb 0.83456 0.33456 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  F1 F 0.84447 0.13373 0.71074 1.00000
  F2 F 0.57702 0.86627 0.71074 1.00000
  F3 F 0.15553 0.86627 0.28926 1.00000
  F4 F 0.68811 0.50000 0.18811 1.00000
  F5 F 0.42298 0.13373 0.28926 1.00000
  F6 F 0.31189 0.50000 0.81189 1.00000
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