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Pu2BeBRh6

Alexandria ALEX

Alex-ID: agm004929520 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pu2BeBRh6
Alex-ID
agm004929520
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
153.73
ų
Cell a
6.0119
Å
Cell b
6.0110
Å
Cell c
6.0178
Å
α angle
59.99
°
β angle
59.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BeBRh6
Pu
2.00 · 20.0%
Be
1.00 · 10.0%
B
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-87.8472
eV
Raw total energy
-87.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.9755
Total magnetisation
7.5993
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Pu2BeRh3 Pu3B2Rh9 BeRh

Computed at

2022-07-21 11:40:20.293714

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: agm004929520).

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 agm004929520
data_agm004929520
_cell_length_a     6.01187
_cell_length_b     6.01097
_cell_length_c     6.01785
_cell_angle_alpha  59.99185
_cell_angle_beta   59.98834
_cell_angle_gamma  89.99701
_cell_volume       153.73087
_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
  Pu1 Pu 0.75004 0.25011 0.49985 1.00000
  Pu2 Pu 0.24996 0.74989 0.50015 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.25515 0.25516 0.48960 1.00000
  Rh2 Rh 0.74499 0.74470 0.99998 1.00000
  Rh3 Rh 0.25538 0.74506 0.99999 1.00000
  Rh4 Rh 0.74461 0.25494 0.00001 1.00000
  Rh5 Rh 0.25501 0.25530 0.00002 1.00000
  Rh6 Rh 0.74485 0.74484 0.51040 1.00000
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