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Pu5(Pd2Rh)2

Alexandria ALEX

Alex-ID: agm005673620 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pu5(Pd2Rh)2
Alex-ID
agm005673620
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
454.92
ų
Cell a
3.6102
Å
Cell b
7.3639
Å
Cell c
17.1117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(Pd2Rh)2
Pu
10.00 · 45.5%
Pd
8.00 · 36.4%
Rh
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.4400
eV/atom
Corrected total energy
-223.9472
eV
Raw total energy
-223.9472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
76.3019
Total magnetisation
52.3434
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Pu5PdRh2 PuPd2 PuRh

Computed at

2023-06-25 02:48:37.795897

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: agm005673620).

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 agm005673620
data_agm005673620
_cell_length_a     3.61025
_cell_length_b     7.36390
_cell_length_c     17.11170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.92348
_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 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.26641 0.21283 1.00000
  Pu4 Pu 0.00000 0.73359 0.78717 1.00000
  Pu5 Pu 0.00000 0.76641 0.28717 1.00000
  Pu6 Pu 0.00000 0.23359 0.71283 1.00000
  Pu7 Pu 0.00000 0.37925 0.42642 1.00000
  Pu8 Pu 0.00000 0.62075 0.57358 1.00000
  Pu9 Pu 0.00000 0.87925 0.07358 1.00000
  Pu10 Pu 0.00000 0.12075 0.92642 1.00000
  Pd1 Pd 0.50000 0.27699 0.56874 1.00000
  Pd2 Pd 0.50000 0.72301 0.43126 1.00000
  Pd3 Pd 0.50000 0.77699 0.93126 1.00000
  Pd4 Pd 0.50000 0.22301 0.06874 1.00000
  Pd5 Pd 0.50000 0.41604 0.85449 1.00000
  Pd6 Pd 0.50000 0.58396 0.14551 1.00000
  Pd7 Pd 0.50000 0.91604 0.64551 1.00000
  Pd8 Pd 0.50000 0.08396 0.35449 1.00000
  Rh1 Rh 0.50000 0.46417 0.30502 1.00000
  Rh2 Rh 0.50000 0.53583 0.69498 1.00000
  Rh3 Rh 0.50000 0.96417 0.19498 1.00000
  Rh4 Rh 0.50000 0.03583 0.80502 1.00000
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