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Pu4RuPt2

Alexandria ALEX

Alex-ID: agm014246604 · Space group: C2/m (#12)

Basic Information

Formula
Pu4RuPt2
Alex-ID
agm014246604
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.98
ų
Cell a
4.5281
Å
Cell b
5.6776
Å
Cell c
7.1238
Å
α angle
79.66
°
β angle
71.50
°
γ angle
66.50
°

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
0.0203
eV/atom
Formation energy
-0.4826
eV/atom
Corrected total energy
-82.1582
eV
Raw total energy
-82.1582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
26.4817
Total magnetisation
21.9925
μB

Additional Information

Prototype ID

AB2C4_168_spg1

Decomposition

Pu5Ru2Pt PuPt

Computed at

2025-04-19 04:10:12

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: agm014246604).

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 agm014246604
data_agm014246604
_cell_length_a     4.52813
_cell_length_b     5.67762
_cell_length_c     7.12383
_cell_angle_alpha  79.66264
_cell_angle_beta   71.49924
_cell_angle_gamma  66.49722
_cell_volume       158.97809
_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 0.91786 0.78404 0.37984 1.00000
  Pu2 Pu 0.08214 0.21596 0.62016 1.00000
  Pu3 Pu 0.68182 0.69726 0.93914 1.00000
  Pu4 Pu 0.31818 0.30274 0.06086 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.65437 0.35743 0.33396 1.00000
  Pt2 Pt 0.34563 0.64257 0.66604 1.00000
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