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PuAl5Ru6

Alexandria ALEX

Alex-ID: agm064459010 · Space group: Immm (#71)

Basic Information

Formula
PuAl5Ru6
Alex-ID
agm064459010
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.14
ų
Cell a
7.5193
Å
Cell b
7.5193
Å
Cell c
7.5193
Å
α angle
146.62
°
β angle
131.68
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl5Ru6
Pu
1.00 · 8.3%
Al
5.00 · 41.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.5769
eV/atom
Corrected total energy
-95.6376
eV
Raw total energy
-95.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.5972
Total magnetisation
2.4769
μB

Additional Information

Prototype ID

AB5C6_100_spg2

Decomposition

PuAl7Ru8 PuAlRu2

Computed at

2024-09-14 10:01:52.948156

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: agm064459010).

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 agm064459010
data_agm064459010
_cell_length_a     7.51925
_cell_length_b     7.51925
_cell_length_c     7.51925
_cell_angle_alpha  146.61516
_cell_angle_beta   131.67569
_cell_angle_gamma  60.00615
_cell_volume       173.14109
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.32796 0.82796 0.50000 1.00000
  Al2 Al 0.16897 0.16897 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.83103 0.83103 0.00000 1.00000
  Al5 Al 0.67204 0.17204 0.50000 1.00000
  Ru1 Ru 0.92015 0.66830 0.25185 1.00000
  Ru2 Ru 0.41645 0.66830 0.74815 1.00000
  Ru3 Ru 0.75824 0.00000 0.75824 1.00000
  Ru4 Ru 0.24176 0.00000 0.24176 1.00000
  Ru5 Ru 0.58355 0.33170 0.25185 1.00000
  Ru6 Ru 0.07985 0.33170 0.74815 1.00000
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