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Pu(SiRu)3

Alexandria ALEX

Alex-ID: agm005400745 · Space group: Pm-3n (#223)

Basic Information

Formula
Pu(SiRu)3
Alex-ID
agm005400745
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
273.09
ų
Cell a
6.4879
Å
Cell b
6.4879
Å
Cell c
6.4879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(SiRu)3
Ru
6.00 · 42.9%
Si
6.00 · 42.9%
Pu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.6083
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-118.0147
eV
Raw total energy
-118.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.3287
Total magnetisation
10.9076
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Pu(SiRu)2 SiRu

Computed at

2022-10-06 12:31:54

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: agm005400745).

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 agm005400745
data_agm005400745
_cell_length_a     6.48790
_cell_length_b     6.48790
_cell_length_c     6.48790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.09402
_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
  Ru1 Ru 0.00000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.75000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.75000 1.00000
  Ru4 Ru 0.75000 0.50000 0.00000 1.00000
  Ru5 Ru 0.50000 0.00000 0.25000 1.00000
  Ru6 Ru 0.25000 0.50000 0.00000 1.00000
  Si1 Si 0.25000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.25000 1.00000
  Si3 Si 0.50000 0.75000 0.00000 1.00000
  Si4 Si 0.75000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.75000 1.00000
  Si6 Si 0.50000 0.25000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
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