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Pu4AlSi4Ru

Alexandria ALEX

Alex-ID: agm022103992 · Space group: C2/m (#12)

Basic Information

Formula
Pu4AlSi4Ru
Alex-ID
agm022103992
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.57
ų
Cell a
9.8069
Å
Cell b
9.8069
Å
Cell c
9.8004
Å
α angle
75.48
°
β angle
75.48
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4AlSi4Ru
Pu
8.00 · 40.0%
Al
2.00 · 10.0%
Si
8.00 · 40.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.4821
eV/atom
Corrected total energy
-193.7250
eV
Raw total energy
-193.7250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
55.3121
Total magnetisation
-21.9143
μB

Additional Information

Prototype ID

ABC4D4_11_spg12

Decomposition

Pu4AlSi3 Pu2Si5Ru3 Pu5Si3 Al2Ru

Computed at

2024-09-13 11:17:37.767266

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: agm022103992).

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 agm022103992
data_agm022103992
_cell_length_a     9.80687
_cell_length_b     9.80687
_cell_length_c     9.80039
_cell_angle_alpha  75.47783
_cell_angle_beta   75.47783
_cell_angle_gamma  25.67039
_cell_volume       394.57206
_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 0.28055 0.28055 0.86330 1.00000
  Pu2 Pu 0.71945 0.71945 0.13670 1.00000
  Pu3 Pu 0.37583 0.37583 0.49317 1.00000
  Pu4 Pu 0.62417 0.62417 0.50683 1.00000
  Pu5 Pu 0.37163 0.37163 0.14115 1.00000
  Pu6 Pu 0.62837 0.62837 0.85885 1.00000
  Pu7 Pu 0.54034 0.54034 0.22616 1.00000
  Pu8 Pu 0.45966 0.45966 0.77384 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.06564 0.06564 0.71889 1.00000
  Si2 Si 0.93436 0.93436 0.28111 1.00000
  Si3 Si 0.13310 0.13310 0.30644 1.00000
  Si4 Si 0.86690 0.86690 0.69356 1.00000
  Si5 Si 0.12937 0.12937 0.05890 1.00000
  Si6 Si 0.87063 0.87063 0.94110 1.00000
  Si7 Si 0.80104 0.80104 0.35024 1.00000
  Si8 Si 0.19896 0.19896 0.64976 1.00000
  Ru1 Ru 0.24252 0.24252 0.39323 1.00000
  Ru2 Ru 0.75748 0.75748 0.60677 1.00000
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