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Rb2Pu2Br7

Alexandria ALEX

Alex-ID: agm003320004 · Space group: Cmmm (#65)

Basic Information

Formula
Rb2Pu2Br7
Alex-ID
agm003320004
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
422.27
ų
Cell a
7.3272
Å
Cell b
7.9549
Å
Cell c
7.3272
Å
α angle
89.99
°
β angle
98.61
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu2Br7
Rb
2.00 · 18.2%
Pu
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.6011
eV/atom
Corrected total energy
-59.9211
eV
Raw total energy
-59.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
25.4372
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

RbPu2Br6 RbBr

Computed at

2022-01-24 02:25:45.109469

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: agm003320004).

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 agm003320004
data_agm003320004
_cell_length_a     7.32718
_cell_length_b     7.95495
_cell_length_c     7.32718
_cell_angle_alpha  89.99110
_cell_angle_beta   98.61157
_cell_angle_gamma  90.00890
_cell_volume       422.26626
_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 0.76492 0.50000 0.76492 1.00000
  Rb2 Rb 0.23508 0.50000 0.23508 1.00000
  Pu1 Pu 0.72097 0.99998 0.27903 1.00000
  Pu2 Pu 0.27903 0.00002 0.72097 1.00000
  Br1 Br 0.99979 0.23417 0.50034 1.00000
  Br2 Br 0.50034 0.76583 0.99979 1.00000
  Br3 Br 0.00021 0.76583 0.49966 1.00000
  Br4 Br 0.49966 0.23417 0.00021 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
  Br6 Br 0.50022 0.77893 0.49978 1.00000
  Br7 Br 0.49978 0.22107 0.50022 1.00000
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