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Al5Ir3

Alexandria ALEX

Alex-ID: agm005491738 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al5Ir3
Alex-ID
agm005491738
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.33
ų
Cell a
5.3228
Å
Cell b
5.3228
Å
Cell c
4.1132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Ir3
Al
5.00 · 62.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.6908
eV/atom
Corrected total energy
-50.8372
eV
Raw total energy
-50.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
1.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

Al6Ir5 Al21Ir8

Computed at

2023-03-18 07:55:24.015866

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: agm005491738).

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 agm005491738
data_agm005491738
_cell_length_a     5.32277
_cell_length_b     5.32277
_cell_length_c     4.11320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47091
_cell_volume       113.32851
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.26875 0.26875 0.50000 1.00000
  Al5 Al 0.73125 0.73125 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.76994 0.23006 0.50000 1.00000
  Ir3 Ir 0.23006 0.76994 0.50000 1.00000
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