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IrAu5

Alexandria ALEX

Alex-ID: agm005461980 · Space group: Cm (#8)

Basic Information

Formula
IrAu5
Alex-ID
agm005461980
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.08
ų
Cell a
5.7799
Å
Cell b
5.7799
Å
Cell c
6.9042
Å
α angle
73.55
°
β angle
73.55
°
γ angle
28.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrAu5
Ir
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
0.2099
eV/atom
Corrected total energy
-23.9883
eV
Raw total energy
-23.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.0258
Total magnetisation
0.4210
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Au Ir

Computed at

2023-03-21 07:24:43.170873

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: agm005461980).

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 agm005461980
data_agm005461980
_cell_length_a     5.77986
_cell_length_b     5.77986
_cell_length_c     6.90421
_cell_angle_alpha  73.54778
_cell_angle_beta   73.54778
_cell_angle_gamma  28.44955
_cell_volume       105.08260
_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 0.28303 0.28303 0.93483 1.00000
  Au1 Au 0.98848 0.98848 0.00733 1.00000
  Au2 Au 0.61796 0.61796 0.25952 1.00000
  Au3 Au 0.32715 0.32715 0.34205 1.00000
  Au4 Au 0.95026 0.95026 0.60480 1.00000
  Au5 Au 0.66645 0.66645 0.68480 1.00000
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