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PuAl3Ru4

Alexandria ALEX

Alex-ID: agm017274908 · Space group: R-3m (#166)

Basic Information

Formula
PuAl3Ru4
Alex-ID
agm017274908
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.53
ų
Cell a
7.6835
Å
Cell b
7.6835
Å
Cell c
7.6835
Å
α angle
32.97
°
β angle
32.97
°
γ angle
32.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl3Ru4
Pu
1.00 · 12.5%
Al
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.5309
eV/atom
Corrected total energy
-66.9193
eV
Raw total energy
-66.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4444
Total magnetisation
3.1346
μB

Additional Information

Prototype ID

AB3C4_1272_spg12

Decomposition

PuAl7Ru8 PuAlRu2

Computed at

2024-08-25 03:15:33.451923

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: agm017274908).

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 agm017274908
data_agm017274908
_cell_length_a     7.68346
_cell_length_b     7.68346
_cell_length_c     7.68346
_cell_angle_alpha  32.96819
_cell_angle_beta   32.96819
_cell_angle_gamma  32.96819
_cell_volume       119.52843
_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 0.00000 0.00000 1.00000
  Al1 Al 0.24325 0.24325 0.24325 1.00000
  Al2 Al 0.75675 0.75675 0.75675 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.87427 0.87427 0.87427 1.00000
  Ru2 Ru 0.37988 0.37988 0.37988 1.00000
  Ru3 Ru 0.12573 0.12573 0.12573 1.00000
  Ru4 Ru 0.62012 0.62012 0.62012 1.00000
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