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AcIrAu

Alexandria ALEX

Alex-ID: agm005604478 · Space group: Imma (#74)

Basic Information

Formula
AcIrAu
Alex-ID
agm005604478
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
154.09
ų
Cell a
4.6643
Å
Cell b
6.2068
Å
Cell c
6.2068
Å
α angle
79.16
°
β angle
67.93
°
γ angle
67.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIrAu
Ac
2.00 · 33.3%
Ir
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.6507
eV/atom
Corrected total energy
-36.3980
eV
Raw total energy
-36.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
3.0377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

AcAu2 AcIr2

Computed at

2023-06-17 17:00:54.491878

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: agm005604478).

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 agm005604478
data_agm005604478
_cell_length_a     4.66431
_cell_length_b     6.20676
_cell_length_c     6.20676
_cell_angle_alpha  79.16129
_cell_angle_beta   67.92967
_cell_angle_gamma  67.92967
_cell_volume       154.08823
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.25000 0.45163 0.54837 1.00000
  Ir2 Ir 0.75000 0.54837 0.45163 1.00000
  Au1 Au 0.75000 0.89914 0.10086 1.00000
  Au2 Au 0.25000 0.10086 0.89914 1.00000
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