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Ac6Ir2Au

Alexandria ALEX

Alex-ID: agm003498567 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ir2Au
Alex-ID
agm003498567
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.10
ų
Cell a
5.8458
Å
Cell b
7.6331
Å
Cell c
9.4533
Å
α angle
69.32
°
β angle
71.99
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir2Au
Ac
6.00 · 66.7%
Ir
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.4757
eV/atom
Corrected total energy
-49.9308
eV
Raw total energy
-49.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8938
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

Ac3IrAu Ac7Au3 Ac2Ir

Computed at

2022-02-27 19:26:04.683498

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: agm003498567).

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 agm003498567
data_agm003498567
_cell_length_a     5.84575
_cell_length_b     7.63312
_cell_length_c     9.45331
_cell_angle_alpha  69.32078
_cell_angle_beta   71.98954
_cell_angle_gamma  67.48532
_cell_volume       357.10145
_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 0.69500 0.69865 0.91134 1.00000
  Ac2 Ac 0.30500 0.30135 0.08866 1.00000
  Ac3 Ac 0.98126 0.82930 0.20819 1.00000
  Ac4 Ac 0.34964 0.72693 0.57379 1.00000
  Ac5 Ac 0.01874 0.17070 0.79181 1.00000
  Ac6 Ac 0.65036 0.27307 0.42621 1.00000
  Ir1 Ir 0.18065 0.73733 0.90136 1.00000
  Ir2 Ir 0.81935 0.26267 0.09864 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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