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Pu2AlRu3

Alexandria ALEX

Alex-ID: agm034509799 · Space group: R-3m (#166)

Basic Information

Formula
Pu2AlRu3
Alex-ID
agm034509799
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.56
ų
Cell a
5.0551
Å
Cell b
5.0551
Å
Cell c
5.0514
Å
α angle
67.35
°
β angle
112.65
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AlRu3
Pu
2.00 · 33.3%
Al
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-62.2158
eV
Raw total energy
-62.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.7479
Total magnetisation
8.4959
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuAlRu2 PuRu

Computed at

2025-04-13 15:05:26

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: agm034509799).

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 agm034509799
data_agm034509799
_cell_length_a     5.05512
_cell_length_b     5.05512
_cell_length_c     5.05141
_cell_angle_alpha  67.34980
_cell_angle_beta   112.65020
_cell_angle_gamma  112.72253
_cell_volume       105.56264
_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 0.62963 0.37037 0.87053 1.00000
  Pu2 Pu 0.37037 0.62963 0.12947 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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