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Ru4(PtRh4)3

Alexandria ALEX

Alex-ID: agm003376949 · Space group: Im-3 (#204)

Basic Information

Formula
Ru4(PtRh4)3
Alex-ID
agm003376949
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
391.87
ų
Cell a
7.9846
Å
Cell b
7.9846
Å
Cell c
7.9846
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru4(PtRh4)3
Ru
4.00 · 21.1%
Pt
3.00 · 15.8%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.8051
eV/atom
Formation energy
0.7844
eV/atom
Corrected total energy
-128.6819
eV
Raw total energy
-128.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
31.8663
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

RuPtRh2 Rh RuRh

Computed at

2022-02-09 00:58:04.859368

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: agm003376949).

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 agm003376949
data_agm003376949
_cell_length_a     7.98462
_cell_length_b     7.98462
_cell_length_c     7.98462
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       391.86932
_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 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.64353 0.38199 0.73846 1.00000
  Rh2 Rh 0.35647 0.61801 0.26154 1.00000
  Rh3 Rh 0.35647 0.09492 0.73846 1.00000
  Rh4 Rh 0.38199 0.73846 0.64353 1.00000
  Rh5 Rh 0.73846 0.35647 0.09492 1.00000
  Rh6 Rh 0.26154 0.35647 0.61801 1.00000
  Rh7 Rh 0.09492 0.73846 0.35647 1.00000
  Rh8 Rh 0.26154 0.64353 0.90508 1.00000
  Rh9 Rh 0.64353 0.90508 0.26154 1.00000
  Rh10 Rh 0.61801 0.26154 0.35647 1.00000
  Rh11 Rh 0.73846 0.64353 0.38199 1.00000
  Rh12 Rh 0.90508 0.26154 0.64353 1.00000
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