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Pu4SiRu12

Alexandria ALEX

Alex-ID: agm099476143 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu4SiRu12
Alex-ID
agm099476143
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
279.04
ų
Cell a
8.0031
Å
Cell b
8.0031
Å
Cell c
4.3567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SiRu12
Pu
4.00 · 23.5%
Si
1.00 · 5.9%
Ru
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-173.8236
eV
Raw total energy
-173.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.9536
Total magnetisation
-11.6678
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pu2SiRu3 PuRu2 Ru

Computed at

2025-04-21 08:12:45

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: agm099476143).

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 agm099476143
data_agm099476143
_cell_length_a     8.00313
_cell_length_b     8.00313
_cell_length_c     4.35665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.04424
_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 0.24379 0.24379 0.00000 1.00000
  Pu2 Pu 0.75621 0.24379 0.00000 1.00000
  Pu3 Pu 0.24379 0.75621 0.00000 1.00000
  Pu4 Pu 0.75621 0.75621 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.21137 0.50000 1.00000
  Ru2 Ru 0.00000 0.24101 0.50000 1.00000
  Ru3 Ru 0.50000 0.78863 0.50000 1.00000
  Ru4 Ru 0.00000 0.75899 0.50000 1.00000
  Ru5 Ru 0.21137 0.50000 0.50000 1.00000
  Ru6 Ru 0.78863 0.50000 0.50000 1.00000
  Ru7 Ru 0.24101 0.00000 0.50000 1.00000
  Ru8 Ru 0.75899 0.00000 0.50000 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.00000 0.50000 0.00000 1.00000
  Ru11 Ru 0.50000 0.00000 0.00000 1.00000
  Ru12 Ru 0.00000 0.00000 0.00000 1.00000
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