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IrAu

Alexandria ALEX

Alex-ID: agm005456403 · Space group: Cm (#8)

Basic Information

Formula
IrAu
Alex-ID
agm005456403
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.19
ų
Cell a
5.5099
Å
Cell b
5.5099
Å
Cell c
6.8500
Å
α angle
74.38
°
β angle
74.38
°
γ angle
29.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrAu
Ir
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3756
eV/atom
Formation energy
0.3756
eV/atom
Corrected total energy
-34.1617
eV
Raw total energy
-34.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
7.5671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1540_spg8

Decomposition

Au Ir

Computed at

2023-03-21 07:23:00.506257

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: agm005456403).

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 agm005456403
data_agm005456403
_cell_length_a     5.50991
_cell_length_b     5.50991
_cell_length_c     6.84999
_cell_angle_alpha  74.37744
_cell_angle_beta   74.37744
_cell_angle_gamma  29.44724
_cell_volume       98.19434
_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 0.99260 0.99260 0.98886 1.00000
  Ir2 Ir 0.93767 0.93767 0.63255 1.00000
  Ir3 Ir 0.28781 0.28781 0.93695 1.00000
  Au1 Au 0.60971 0.60971 0.27211 1.00000
  Au2 Au 0.33946 0.33946 0.33300 1.00000
  Au3 Au 0.66608 0.66608 0.66986 1.00000
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