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Os3(RuRh3)4

Alexandria ALEX

Alex-ID: agm003376969 · Space group: Im-3 (#204)

Basic Information

Formula
Os3(RuRh3)4
Alex-ID
agm003376969
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
386.76
ų
Cell a
7.9498
Å
Cell b
7.9498
Å
Cell c
7.9498
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os3(RuRh3)4
Os
3.00 · 15.8%
Ru
4.00 · 21.1%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.9408
eV/atom
Formation energy
0.9342
eV/atom
Corrected total energy
-141.2596
eV
Raw total energy
-141.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.7428
Total magnetisation
1.7741
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

RuRh Os2Ru Rh

Computed at

2022-02-09 01:01:44.948784

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: agm003376969).

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 agm003376969
data_agm003376969
_cell_length_a     7.94978
_cell_length_b     7.94978
_cell_length_c     7.94978
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       386.76203
_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 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  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
  Rh1 Rh 0.64033 0.38027 0.73994 1.00000
  Rh2 Rh 0.35967 0.61973 0.26006 1.00000
  Rh3 Rh 0.35967 0.09961 0.73994 1.00000
  Rh4 Rh 0.38027 0.73994 0.64033 1.00000
  Rh5 Rh 0.73994 0.35967 0.09961 1.00000
  Rh6 Rh 0.26006 0.35967 0.61973 1.00000
  Rh7 Rh 0.09961 0.73994 0.35967 1.00000
  Rh8 Rh 0.26006 0.64033 0.90039 1.00000
  Rh9 Rh 0.64033 0.90039 0.26006 1.00000
  Rh10 Rh 0.61973 0.26006 0.35967 1.00000
  Rh11 Rh 0.73994 0.64033 0.38027 1.00000
  Rh12 Rh 0.90039 0.26006 0.64033 1.00000
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