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Al3Ir2Au

Alexandria ALEX

Alex-ID: agm021008185 · Space group: P2/m (#10)

Basic Information

Formula
Al3Ir2Au
Alex-ID
agm021008185
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
88.14
ų
Cell a
4.4946
Å
Cell b
2.9200
Å
Cell c
6.7843
Å
α angle
90.00
°
β angle
98.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ir2Au
Al
3.00 · 50.0%
Ir
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.6785
eV/atom
Corrected total energy
-36.3071
eV
Raw total energy
-36.3071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
1.5597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

AlIr AlAu

Computed at

2025-04-13 12:26:30

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: agm021008185).

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 agm021008185
data_agm021008185
_cell_length_a     4.49463
_cell_length_b     2.91996
_cell_length_c     6.78426
_cell_angle_alpha  90.00000
_cell_angle_beta   98.12729
_cell_angle_gamma  90.00000
_cell_volume       88.14325
_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 0.81231 0.50000 0.64224 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.18769 0.50000 0.35776 1.00000
  Ir1 Ir 0.33284 0.00000 0.67885 1.00000
  Ir2 Ir 0.66716 0.00000 0.32115 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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