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Ir2Au

Alexandria ALEX

Alex-ID: agm005461979 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Au
Alex-ID
agm005461979
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.50
ų
Cell a
5.3142
Å
Cell b
5.3142
Å
Cell c
6.9229
Å
α angle
73.85
°
β angle
73.85
°
γ angle
30.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Au
Ir
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
0.2872
eV/atom
Corrected total energy
-40.2754
eV
Raw total energy
-40.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
6.6094
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au Ir

Computed at

2023-03-21 07:04:50.083696

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: agm005461979).

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 agm005461979
data_agm005461979
_cell_length_a     5.31415
_cell_length_b     5.31415
_cell_length_c     6.92290
_cell_angle_alpha  73.84785
_cell_angle_beta   73.84785
_cell_angle_gamma  30.31808
_cell_volume       94.50252
_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 0.02764 0.02764 0.67594 1.00000
  Ir2 Ir 0.97236 0.97236 0.32406 1.00000
  Ir3 Ir 0.69206 0.69206 0.37586 1.00000
  Ir4 Ir 0.30794 0.30794 0.62414 1.00000
  Au1 Au 0.63721 0.63721 0.97150 1.00000
  Au2 Au 0.36279 0.36279 0.02850 1.00000
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