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Ac8Ir3RhAu3

Alexandria ALEX

Alex-ID: agm004701596 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8Ir3RhAu3
Alex-ID
agm004701596
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
493.94
ų
Cell a
8.7687
Å
Cell b
8.7692
Å
Cell c
8.9807
Å
α angle
119.23
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ir3RhAu3
Ac
8.00 · 53.3%
Ir
3.00 · 20.0%
Rh
1.00 · 6.7%
Au
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.7421
eV/atom
Corrected total energy
-87.7652
eV
Raw total energy
-87.7652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ac4Ir2Au Ac3IrAu2 AcRh

Computed at

2023-02-12 19:23:49.522281

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: agm004701596).

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 agm004701596
data_agm004701596
_cell_length_a     8.76866
_cell_length_b     8.76920
_cell_length_c     8.98066
_cell_angle_alpha  119.22782
_cell_angle_beta   89.99998
_cell_angle_gamma  119.99803
_cell_volume       493.93624
_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 0.25988 0.51977 0.27981 1.00000
  Ac2 Ac 0.74012 0.48023 0.72019 1.00000
  Ac3 Ac 0.76201 0.52402 0.28219 1.00000
  Ac4 Ac 0.23799 0.47598 0.71781 1.00000
  Ac5 Ac 0.76193 0.02020 0.28220 1.00000
  Ac6 Ac 0.23807 0.97980 0.71780 1.00000
  Ac7 Ac 0.25827 0.02020 0.28220 1.00000
  Ac8 Ac 0.74173 0.97980 0.71780 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
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