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Pu4RuPt2

Alexandria ALEX

Alex-ID: agm096729558 · Space group: P2/m (#10)

Basic Information

Formula
Pu4RuPt2
Alex-ID
agm096729558
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
176.64
ų
Cell a
4.2492
Å
Cell b
5.7024
Å
Cell c
7.2911
Å
α angle
91.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4RuPt2
Pu
4.00 · 57.1%
Ru
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-80.6563
eV
Raw total energy
-80.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
44.3238
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Pu5Ru2Pt PuPt

Computed at

2025-04-11 13:28:41

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: agm096729558).

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 agm096729558
data_agm096729558
_cell_length_a     4.24921
_cell_length_b     5.70240
_cell_length_c     7.29110
_cell_angle_alpha  90.99595
_cell_angle_beta   89.99148
_cell_angle_gamma  89.99859
_cell_volume       176.64182
_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 0.50018 0.72754 0.82501 1.00000
  Pu2 Pu 0.99989 0.73509 0.33587 1.00000
  Pu3 Pu 0.99982 0.26509 0.66415 1.00000
  Pu4 Pu 0.50001 0.27226 0.17489 1.00000
  Ru1 Ru 0.00014 0.49998 0.00013 1.00000
  Pt1 Pt 0.00012 0.99995 0.99989 1.00000
  Pt2 Pt 0.49983 0.00009 0.50006 1.00000
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