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Al4Os3Ru

Alexandria ALEX

Alex-ID: agm017232287 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Os3Ru
Alex-ID
agm017232287
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.41
ų
Cell a
6.7370
Å
Cell b
6.7370
Å
Cell c
6.7370
Å
α angle
143.13
°
β angle
143.13
°
γ angle
53.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Os3Ru
Al
4.00 · 50.0%
Os
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.4627
eV/atom
Corrected total energy
-61.6492
eV
Raw total energy
-61.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.7604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Al3Ru2 Al2Os Os

Computed at

2025-06-30 17:30:35

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: agm017232287).

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 agm017232287
data_agm017232287
_cell_length_a     6.73698
_cell_length_b     6.73698
_cell_length_c     6.73698
_cell_angle_alpha  143.12676
_cell_angle_beta   143.12676
_cell_angle_gamma  53.13511
_cell_volume       109.41247
_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 0.37559 0.87559 0.50000 1.00000
  Al2 Al 0.62441 0.12441 0.50000 1.00000
  Al3 Al 0.12441 0.62441 0.50000 1.00000
  Al4 Al 0.87559 0.37559 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.25104 0.25104 0.00000 1.00000
  Os3 Os 0.74896 0.74896 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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