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Os3Ru5

Alexandria ALEX

Alex-ID: agm005491094 · Space group: Cmmm (#65)

Basic Information

Formula
Os3Ru5
Alex-ID
agm005491094
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
112.57
ų
Cell a
5.4166
Å
Cell b
5.4166
Å
Cell c
3.8367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3Ru5
Os
3.00 · 37.5%
Ru
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
0.0977
eV/atom
Corrected total energy
-79.2869
eV
Raw total energy
-79.2869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

OsRu2 Os2Ru

Computed at

2023-03-19 03:38:14.113328

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: agm005491094).

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 agm005491094
data_agm005491094
_cell_length_a     5.41663
_cell_length_b     5.41663
_cell_length_c     3.83674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.92437
_cell_volume       112.56964
_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 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.74937 0.25063 0.50000 1.00000
  Os3 Os 0.25063 0.74937 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.74970 0.74970 0.50000 1.00000
  Ru5 Ru 0.25030 0.25030 0.50000 1.00000
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