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Ru5PtRh8

Alexandria ALEX

Alex-ID: agm003680976 · Space group: I-4 (#82)

Basic Information

Formula
Ru5PtRh8
Alex-ID
agm003680976
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
212.79
ų
Cell a
6.5143
Å
Cell b
6.5143
Å
Cell c
6.5143
Å
α angle
109.27
°
β angle
109.88
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru5PtRh8
Ru
5.00 · 35.7%
Pt
1.00 · 7.1%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3903
eV/atom
Formation energy
0.3763
eV/atom
Corrected total energy
-106.0112
eV
Raw total energy
-106.0111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

RuPtRh2 Rh RuRh

Computed at

2022-04-28 07:48:47.067436

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: agm003680976).

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 agm003680976
data_agm003680976
_cell_length_a     6.51426
_cell_length_b     6.51426
_cell_length_c     6.51426
_cell_angle_alpha  109.26699
_cell_angle_beta   109.88045
_cell_angle_gamma  109.26699
_cell_volume       212.79243
_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
  Ru1 Ru 0.02192 0.29442 0.10568 1.00000
  Ru2 Ru 0.89432 0.91624 0.18874 1.00000
  Ru3 Ru 0.81126 0.70558 0.72750 1.00000
  Ru4 Ru 0.50000 0.00000 0.50000 1.00000
  Ru5 Ru 0.27250 0.08376 0.97808 1.00000
  Pt1 Pt 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.13697 0.69790 0.07635 1.00000
  Rh2 Rh 0.92365 0.06062 0.62154 1.00000
  Rh3 Rh 0.75340 0.27405 0.34745 1.00000
  Rh4 Rh 0.65255 0.40595 0.92660 1.00000
  Rh5 Rh 0.52065 0.59405 0.24660 1.00000
  Rh6 Rh 0.56092 0.93938 0.86303 1.00000
  Rh7 Rh 0.37846 0.30210 0.43908 1.00000
  Rh8 Rh 0.07340 0.72595 0.47935 1.00000
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