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Al6Ir5Os

Alexandria ALEX

Alex-ID: agm065734151 · Space group: Immm (#71)

Basic Information

Formula
Al6Ir5Os
Alex-ID
agm065734151
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.13
ų
Cell a
7.3710
Å
Cell b
7.3710
Å
Cell c
7.3710
Å
α angle
146.38
°
β angle
131.66
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6Ir5Os
Al
6.00 · 50.0%
Ir
5.00 · 41.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8957
eV/atom
Corrected total energy
-88.7569
eV
Raw total energy
-88.7569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Al6Ir5Os

Computed at

2024-11-14 01:11:55.600193

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: agm065734151).

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 agm065734151
data_agm065734151
_cell_length_a     7.37101
_cell_length_b     7.37101
_cell_length_c     7.37101
_cell_angle_alpha  146.38172
_cell_angle_beta   131.65839
_cell_angle_gamma  60.16971
_cell_volume       164.12884
_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 0.08667 0.83481 0.25185 1.00000
  Al2 Al 0.58296 0.83481 0.74815 1.00000
  Al3 Al 0.25381 0.50000 0.75381 1.00000
  Al4 Al 0.74619 0.50000 0.24619 1.00000
  Al5 Al 0.41704 0.16519 0.25185 1.00000
  Al6 Al 0.91333 0.16519 0.74815 1.00000
  Ir1 Ir 0.66893 0.66893 0.00000 1.00000
  Ir2 Ir 0.83341 0.33341 0.50000 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.16659 0.66659 0.50000 1.00000
  Ir5 Ir 0.33107 0.33107 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
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