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Os3(Ru2Rh)2

Alexandria ALEX

Alex-ID: agm005664643 · Space group: P-1 (#2)

Basic Information

Formula
Os3(Ru2Rh)2
Alex-ID
agm005664643
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.21
ų
Cell a
4.7419
Å
Cell b
8.4370
Å
Cell c
6.9828
Å
α angle
71.52
°
β angle
89.96
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3(Ru2Rh)2
Os
6.00 · 33.3%
Ru
8.00 · 44.4%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-170.8348
eV
Raw total energy
-170.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
17.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

OsRu2 RuRh Os2Ru

Computed at

2023-06-28 03:13:15.044454

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: agm005664643).

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 agm005664643
data_agm005664643
_cell_length_a     4.74194
_cell_length_b     8.43695
_cell_length_c     6.98279
_cell_angle_alpha  71.52478
_cell_angle_beta   89.95918
_cell_angle_gamma  73.76668
_cell_volume       253.21473
_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 0.11244 0.94123 0.69618 1.00000
  Os2 Os 0.44336 0.27755 0.02959 1.00000
  Os3 Os 0.88756 0.05877 0.30382 1.00000
  Os4 Os 0.55664 0.72245 0.97041 1.00000
  Os5 Os 0.22209 0.38553 0.64379 1.00000
  Os6 Os 0.77791 0.61447 0.35621 1.00000
  Ru1 Ru 0.55619 0.05461 0.80702 1.00000
  Ru2 Ru 0.00165 0.16300 0.92002 1.00000
  Ru3 Ru 0.44381 0.94539 0.19298 1.00000
  Ru4 Ru 0.99835 0.83700 0.07998 1.00000
  Ru5 Ru 0.66737 0.83554 0.58117 1.00000
  Ru6 Ru 0.89030 0.38853 0.13890 1.00000
  Ru7 Ru 0.33263 0.16446 0.41883 1.00000
  Ru8 Ru 0.10970 0.61147 0.86110 1.00000
  Rh1 Rh 0.22080 0.72315 0.47104 1.00000
  Rh2 Rh 0.33247 0.50122 0.24933 1.00000
  Rh3 Rh 0.77920 0.27685 0.52896 1.00000
  Rh4 Rh 0.66753 0.49878 0.75067 1.00000
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