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PuBeRh

Alexandria ALEX

Alex-ID: agm005691810 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuBeRh
Alex-ID
agm005691810
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
95.46
ų
Cell a
4.8590
Å
Cell b
5.1213
Å
Cell c
5.1213
Å
α angle
64.93
°
β angle
61.68
°
γ angle
61.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBeRh
Pu
2.00 · 33.3%
Be
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-52.9683
eV
Raw total energy
-52.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.9413
Total magnetisation
10.5545
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Be2Rh Pu2BeRh3 Pu

Computed at

2023-06-16 22:13:28.224970

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: agm005691810).

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 agm005691810
data_agm005691810
_cell_length_a     4.85903
_cell_length_b     5.12134
_cell_length_c     5.12134
_cell_angle_alpha  64.92811
_cell_angle_beta   61.68030
_cell_angle_gamma  61.68029
_cell_volume       95.46054
_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 0.87077 0.37923 0.37923 1.00000
  Pu2 Pu 0.12923 0.62077 0.62077 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
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