Navigation

HEAS Data Platform · Materials Science Database

Pu2Si6RuPt

Alexandria ALEX

Alex-ID: agm004965985 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Si6RuPt
Alex-ID
agm004965985
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.31
ų
Cell a
5.8488
Å
Cell b
5.8488
Å
Cell c
12.9154
Å
α angle
76.91
°
β angle
76.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si6RuPt
Pu
4.00 · 20.0%
Si
12.00 · 60.0%
Ru
2.00 · 10.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-160.4141
eV
Raw total energy
-160.4141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
36.2505
Total magnetisation
-1.5053
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

PuSi3Pt Pu2Si5RuPt2 Si2Ru Pu2Si6Ru

Computed at

2022-08-02 16:54:50.846477

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: agm004965985).

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 agm004965985
data_agm004965985
_cell_length_a     5.84880
_cell_length_b     5.84880
_cell_length_c     12.91537
_cell_angle_alpha  76.91315
_cell_angle_beta   76.91315
_cell_angle_gamma  60.00000
_cell_volume       369.31315
_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 0.87585 0.87585 0.37246 1.00000
  Pu2 Pu 0.12415 0.12415 0.62754 1.00000
  Pu3 Pu 0.71994 0.71994 0.84019 1.00000
  Pu4 Pu 0.28006 0.28006 0.15981 1.00000
  Si1 Si 0.93553 0.33501 0.39445 1.00000
  Si2 Si 0.33501 0.93553 0.39445 1.00000
  Si3 Si 0.33501 0.33501 0.39445 1.00000
  Si4 Si 0.06447 0.66499 0.60555 1.00000
  Si5 Si 0.66499 0.06447 0.60555 1.00000
  Si6 Si 0.66499 0.66499 0.60555 1.00000
  Si7 Si 0.77425 0.19120 0.84335 1.00000
  Si8 Si 0.19120 0.77425 0.84335 1.00000
  Si9 Si 0.19120 0.19120 0.84335 1.00000
  Si10 Si 0.22575 0.80880 0.15665 1.00000
  Si11 Si 0.80880 0.22575 0.15665 1.00000
  Si12 Si 0.80880 0.80880 0.15665 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.57788 0.57788 0.26635 1.00000
  Pt2 Pt 0.42212 0.42212 0.73365 1.00000
Get direct link