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RbPu4Br8

Alexandria ALEX

Alex-ID: agm003671222 · Space group: F-43m (#216)

Basic Information

Formula
RbPu4Br8
Alex-ID
agm003671222
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
489.93
ų
Cell a
8.8488
Å
Cell b
8.8488
Å
Cell c
8.8488
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu4Br8
Rb
1.00 · 7.7%
Pu
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-1.3222
eV/atom
Corrected total energy
-88.8667
eV
Raw total energy
-88.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.3859
Total magnetisation
25.0009
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

PuBr2 RbPu2Br6 Pu

Computed at

2022-04-20 21:07:28.280446

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: agm003671222).

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 agm003671222
data_agm003671222
_cell_length_a     8.84876
_cell_length_b     8.84876
_cell_length_c     8.84876
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       489.92779
_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 0.75000 0.75000 0.75000 1.00000
  Pu1 Pu 0.90814 0.36395 0.36395 1.00000
  Pu2 Pu 0.36395 0.90814 0.36395 1.00000
  Pu3 Pu 0.36395 0.36395 0.90814 1.00000
  Pu4 Pu 0.36395 0.36395 0.36395 1.00000
  Br1 Br 0.62163 0.12612 0.12612 1.00000
  Br2 Br 0.12612 0.62163 0.12612 1.00000
  Br3 Br 0.12612 0.12612 0.62163 1.00000
  Br4 Br 0.12612 0.12612 0.12612 1.00000
  Br5 Br 0.18268 0.60577 0.60577 1.00000
  Br6 Br 0.60577 0.18268 0.60577 1.00000
  Br7 Br 0.60577 0.60577 0.18268 1.00000
  Br8 Br 0.60577 0.60577 0.60577 1.00000
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