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Pu8Ru5Pt

Alexandria ALEX

Alex-ID: agm003680982 · Space group: I-4 (#82)

Basic Information

Formula
Pu8Ru5Pt
Alex-ID
agm003680982
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
299.26
ų
Cell a
7.2990
Å
Cell b
7.2990
Å
Cell c
7.2990
Å
α angle
108.93
°
β angle
110.56
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Ru5Pt
Pu
8.00 · 57.1%
Ru
5.00 · 35.7%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-169.5695
eV
Raw total energy
-169.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
47.6984
Total magnetisation
38.6682
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Pu5Ru2Pt PuRu

Computed at

2022-04-11 03:44:50.818065

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: agm003680982).

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 agm003680982
data_agm003680982
_cell_length_a     7.29903
_cell_length_b     7.29903
_cell_length_c     7.29903
_cell_angle_alpha  108.92763
_cell_angle_beta   110.56397
_cell_angle_gamma  108.92763
_cell_volume       299.26422
_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 0.12761 0.76350 0.01937 1.00000
  Pu2 Pu 0.98063 0.10824 0.74413 1.00000
  Pu3 Pu 0.75521 0.24301 0.36646 1.00000
  Pu4 Pu 0.63354 0.38875 0.87655 1.00000
  Pu5 Pu 0.48780 0.61125 0.24479 1.00000
  Pu6 Pu 0.63589 0.89176 0.87239 1.00000
  Pu7 Pu 0.25587 0.23650 0.36411 1.00000
  Pu8 Pu 0.12345 0.75699 0.51220 1.00000
  Ru1 Ru 0.01630 0.38867 0.14180 1.00000
  Ru2 Ru 0.85820 0.87450 0.24687 1.00000
  Ru3 Ru 0.75313 0.61133 0.62763 1.00000
  Ru4 Ru 0.50000 0.00000 0.50000 1.00000
  Ru5 Ru 0.37237 0.12550 0.98370 1.00000
  Pt1 Pt 0.25000 0.50000 0.75000 1.00000
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