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Os2Ru4Rh3

Alexandria ALEX

Alex-ID: agm005595039 · Space group: C2/c (#15)

Basic Information

Formula
Os2Ru4Rh3
Alex-ID
agm005595039
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
261.31
ų
Cell a
5.2516
Å
Cell b
7.5359
Å
Cell c
7.5359
Å
α angle
61.58
°
β angle
85.70
°
γ angle
85.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os2Ru4Rh3
Os
4.00 · 22.2%
Ru
8.00 · 44.4%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
0.2656
eV/atom
Corrected total energy
-158.4533
eV
Raw total energy
-158.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_644_spg15

Decomposition

RuRh Os2Ru

Computed at

2023-06-28 03:14:53.726979

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: agm005595039).

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 agm005595039
data_agm005595039
_cell_length_a     5.25164
_cell_length_b     7.53592
_cell_length_c     7.53592
_cell_angle_alpha  61.58394
_cell_angle_beta   85.69890
_cell_angle_gamma  85.69891
_cell_volume       261.30593
_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
  Os1 Os 0.13797 0.87121 0.46204 1.00000
  Os2 Os 0.36203 0.53796 0.12879 1.00000
  Os3 Os 0.86203 0.12879 0.53796 1.00000
  Os4 Os 0.63797 0.46204 0.87121 1.00000
  Ru1 Ru 0.51089 0.17673 0.79103 1.00000
  Ru2 Ru 0.98911 0.20897 0.82327 1.00000
  Ru3 Ru 0.48911 0.82327 0.20897 1.00000
  Ru4 Ru 0.01089 0.79103 0.17673 1.00000
  Ru5 Ru 0.61895 0.82074 0.55850 1.00000
  Ru6 Ru 0.88105 0.44150 0.17926 1.00000
  Ru7 Ru 0.38105 0.17926 0.44150 1.00000
  Ru8 Ru 0.11895 0.55850 0.82074 1.00000
  Rh1 Rh 0.23403 0.89532 0.80398 1.00000
  Rh2 Rh 0.26597 0.19602 0.10468 1.00000
  Rh3 Rh 0.76597 0.10468 0.19602 1.00000
  Rh4 Rh 0.73403 0.80398 0.89532 1.00000
  Rh5 Rh 0.25000 0.49871 0.50129 1.00000
  Rh6 Rh 0.75000 0.50129 0.49871 1.00000
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