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AlIr2Os

Alexandria ALEX

Alex-ID: agm002788043 · Space group: I-42d (#122)

Basic Information

Formula
AlIr2Os
Alex-ID
agm002788043
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.76
ų
Cell a
5.3387
Å
Cell b
5.3387
Å
Cell c
7.1110
Å
α angle
67.95
°
β angle
67.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIr2Os
Ir
4.00 · 50.0%
Os
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1834
eV/atom
Formation energy
0.7077
eV/atom
Corrected total energy
-59.7330
eV
Raw total energy
-59.7330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

AlIr7 IrOs5 AlIr

Computed at

2017-02-23 14:07:19

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: agm002788043).

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 agm002788043
data_agm002788043
_cell_length_a     5.33871
_cell_length_b     5.33871
_cell_length_c     7.11102
_cell_angle_alpha  67.95200
_cell_angle_beta   67.95200
_cell_angle_gamma  90.00000
_cell_volume       171.75908
_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
  Ir1 Ir 0.63456 0.12500 0.25000 1.00000
  Ir2 Ir 0.11544 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.36544 0.75000 1.00000
  Ir4 Ir 0.87500 0.88456 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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