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Pu3Al2Ru7

Alexandria ALEX

Alex-ID: agm024370731 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Al2Ru7
Alex-ID
agm024370731
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.56
ų
Cell a
5.4033
Å
Cell b
5.4033
Å
Cell c
8.7859
Å
α angle
72.17
°
β angle
107.83
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al2Ru7
Pu
3.00 · 25.0%
Al
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-118.2307
eV
Raw total energy
-118.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
28.8754
Total magnetisation
12.2248
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

PuAl7Ru8 PuRu2 PuAlRu2

Computed at

2025-05-15 09:39:29

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: agm024370731).

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 agm024370731
data_agm024370731
_cell_length_a     5.40326
_cell_length_b     5.40326
_cell_length_c     8.78589
_cell_angle_alpha  72.16965
_cell_angle_beta   107.83035
_cell_angle_gamma  120.12096
_cell_volume       207.55647
_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 0.50000 1.00000
  Pu2 Pu 0.86081 0.13919 0.08207 1.00000
  Pu3 Pu 0.13919 0.86081 0.91793 1.00000
  Al1 Al 0.66522 0.33478 0.49472 1.00000
  Al2 Al 0.33478 0.66522 0.50528 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.41405 0.07613 0.25070 1.00000
  Ru3 Ru 0.92387 0.58595 0.25070 1.00000
  Ru4 Ru 0.41444 0.58556 0.25136 1.00000
  Ru5 Ru 0.58595 0.92387 0.74930 1.00000
  Ru6 Ru 0.58556 0.41444 0.74864 1.00000
  Ru7 Ru 0.07613 0.41405 0.74930 1.00000
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