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Os5Ru

Alexandria ALEX

Alex-ID: agm005443523 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Os5Ru
Alex-ID
agm005443523
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.67
ų
Cell a
2.7277
Å
Cell b
2.7277
Å
Cell c
11.5143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5Ru
Os
5.00 · 83.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
0.1322
eV/atom
Corrected total energy
-64.6312
eV
Raw total energy
-64.6312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
5.3184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

Os5Ru

Computed at

2023-03-21 19:17:00.205158

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: agm005443523).

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 agm005443523
data_agm005443523
_cell_length_a     2.72769
_cell_length_b     2.72769
_cell_length_c     11.51433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.66990
_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 0.00000 0.00000 0.83364 1.00000
  Os2 Os 0.00000 0.00000 0.16636 1.00000
  Os3 Os 0.50000 0.50000 0.66758 1.00000
  Os4 Os 0.50000 0.50000 0.33242 1.00000
  Os5 Os 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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