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Ir2Au

Alexandria ALEX

Alex-ID: agm005473396 · Space group: Cm (#8)

Basic Information

Formula
Ir2Au
Alex-ID
agm005473396
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.25
ų
Cell a
5.4794
Å
Cell b
5.4794
Å
Cell c
6.6592
Å
α angle
74.25
°
β angle
74.25
°
γ angle
29.42
°

Composition

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

Energy & Stability

Energy above hull
0.3748
eV/atom
Formation energy
0.3748
eV/atom
Corrected total energy
-39.7501
eV
Raw total energy
-39.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
8.0483
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au Ir

Computed at

2023-03-21 07:06:58.357073

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: agm005473396).

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 agm005473396
data_agm005473396
_cell_length_a     5.47943
_cell_length_b     5.47943
_cell_length_c     6.65921
_cell_angle_alpha  74.24608
_cell_angle_beta   74.24608
_cell_angle_gamma  29.41626
_cell_volume       94.25109
_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 0.61658 0.61658 0.28583 1.00000
  Ir2 Ir 0.95223 0.95223 0.61476 1.00000
  Ir3 Ir 0.66454 0.66454 0.66460 1.00000
  Ir4 Ir 0.26753 0.26753 0.92791 1.00000
  Au1 Au 0.99614 0.99614 0.00289 1.00000
  Au2 Au 0.33630 0.33630 0.33735 1.00000
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