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Al4OsRuRh2

Alexandria ALEX

Alex-ID: agm033448562 · Space group: R-3m (#166)

Basic Information

Formula
Al4OsRuRh2
Alex-ID
agm033448562
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.45
ų
Cell a
7.3637
Å
Cell b
7.3637
Å
Cell c
7.3637
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4OsRuRh2
Al
4.00 · 50.0%
Os
1.00 · 12.5%
Ru
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.8387
eV/atom
Corrected total energy
-56.9000
eV
Raw total energy
-56.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
4.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Al3RuRh2 Al2Os Os

Computed at

2025-01-02 03:34:23

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: agm033448562).

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 agm033448562
data_agm033448562
_cell_length_a     7.36368
_cell_length_b     7.36368
_cell_length_c     7.36368
_cell_angle_alpha  33.51948
_cell_angle_beta   33.51948
_cell_angle_gamma  33.51948
_cell_volume       108.44898
_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
  Al1 Al 0.62491 0.62491 0.62491 1.00000
  Al2 Al 0.12518 0.12518 0.12518 1.00000
  Al3 Al 0.87482 0.87482 0.87482 1.00000
  Al4 Al 0.37509 0.37509 0.37509 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24969 0.24969 0.24969 1.00000
  Rh2 Rh 0.75031 0.75031 0.75031 1.00000
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