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Pu8Ru3Pt2

Alexandria ALEX

Alex-ID: agm005633366 · Space group: C2/m (#12)

Basic Information

Formula
Pu8Ru3Pt2
Alex-ID
agm005633366
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.88
ų
Cell a
8.5606
Å
Cell b
8.5606
Å
Cell c
4.3834
Å
α angle
82.72
°
β angle
82.72
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Ru3Pt2
Pu
8.00 · 61.5%
Ru
3.00 · 23.1%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-157.4733
eV
Raw total energy
-157.4733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
47.5219
Total magnetisation
42.2075
μB

Additional Information

Prototype ID

A2B3C8_149_spg12

Decomposition

Pu5Ru2Pt PuPt

Computed at

2023-06-20 20:33:50.049906

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: agm005633366).

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 agm005633366
data_agm005633366
_cell_length_a     8.56058
_cell_length_b     8.56058
_cell_length_c     4.38340
_cell_angle_alpha  82.71712
_cell_angle_beta   82.71712
_cell_angle_gamma  72.70501
_cell_volume       302.88392
_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 0.40930 0.40930 0.87675 1.00000
  Pu2 Pu 0.59070 0.59070 0.12325 1.00000
  Pu3 Pu 0.87130 0.87130 0.03698 1.00000
  Pu4 Pu 0.12870 0.12870 0.96302 1.00000
  Pu5 Pu 0.37910 0.88090 0.46029 1.00000
  Pu6 Pu 0.88090 0.37910 0.46029 1.00000
  Pu7 Pu 0.11910 0.62090 0.53971 1.00000
  Pu8 Pu 0.62090 0.11910 0.53971 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.76789 0.23211 0.00000 1.00000
  Ru3 Ru 0.23211 0.76789 0.00000 1.00000
  Pt1 Pt 0.73426 0.73426 0.58303 1.00000
  Pt2 Pt 0.26574 0.26574 0.41697 1.00000
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