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Pu8Pd5Ru

Alexandria ALEX

Alex-ID: agm006098166 · Space group: I-4 (#82)

Basic Information

Formula
Pu8Pd5Ru
Alex-ID
agm006098166
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
324.95
ų
Cell a
7.5017
Å
Cell b
7.5017
Å
Cell c
7.5017
Å
α angle
109.80
°
β angle
108.81
°
γ angle
109.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Pd5Ru
Pu
8.00 · 57.1%
Pd
5.00 · 35.7%
Ru
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-153.7810
eV
Raw total energy
-153.7810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
65.3072
Total magnetisation
43.7827
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

PuPd Pu PuRu

Computed at

2023-08-13 18:54:39.252527

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: agm006098166).

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 agm006098166
data_agm006098166
_cell_length_a     7.50169
_cell_length_b     7.50169
_cell_length_c     7.50169
_cell_angle_alpha  109.80162
_cell_angle_beta   108.81239
_cell_angle_gamma  109.80164
_cell_volume       324.94741
_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 0.12245 0.73176 0.00740 1.00000
  Pu2 Pu 0.99260 0.11506 0.72436 1.00000
  Pu3 Pu 0.77770 0.25791 0.38367 1.00000
  Pu4 Pu 0.61633 0.39404 0.87424 1.00000
  Pu5 Pu 0.48021 0.60596 0.22230 1.00000
  Pu6 Pu 0.60931 0.88494 0.87755 1.00000
  Pu7 Pu 0.27564 0.26824 0.39069 1.00000
  Pu8 Pu 0.12576 0.74209 0.51979 1.00000
  Pd1 Pd 0.98822 0.36093 0.11353 1.00000
  Pd2 Pd 0.88647 0.87468 0.24740 1.00000
  Pd3 Pd 0.75260 0.63907 0.62728 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.37272 0.12532 0.01178 1.00000
  Ru1 Ru 0.25000 0.50000 0.75000 1.00000
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