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Pu2BRh6

Alexandria ALEX

Alex-ID: agm002201116 · Space group: Fm-3m (#225)

Basic Information

Formula
Pu2BRh6
Alex-ID
agm002201116
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
140.86
ų
Cell a
5.8404
Å
Cell b
5.8404
Å
Cell c
5.8403
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BRh6
B
1.00 · 11.1%
Rh
6.00 · 66.7%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-84.0929
eV
Raw total energy
-84.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.4998
Total magnetisation
6.9317
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Pu2BRh6

Computed at

2018-12-29 00:33:27

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: agm002201116).

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 agm002201116
data_agm002201116
_cell_length_a     5.84038
_cell_length_b     5.84038
_cell_length_c     5.84026
_cell_angle_alpha  59.99894
_cell_angle_beta   59.99931
_cell_angle_gamma  60.00000
_cell_volume       140.86194
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24378 0.75638 0.75624 1.00000
  Rh2 Rh 0.75641 0.75623 0.24357 1.00000
  Rh3 Rh 0.24362 0.75638 0.24362 1.00000
  Rh4 Rh 0.75622 0.24362 0.24376 1.00000
  Rh5 Rh 0.75638 0.24362 0.75638 1.00000
  Rh6 Rh 0.24359 0.24377 0.75643 1.00000
  Pu1 Pu 0.25000 0.25000 0.25000 1.00000
  Pu2 Pu 0.75000 0.75002 0.75001 1.00000
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