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Ac8Ir3Au5

Alexandria ALEX

Alex-ID: agm045693032 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8Ir3Au5
Alex-ID
agm045693032
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.08
ų
Cell a
9.0087
Å
Cell b
9.0087
Å
Cell c
9.0087
Å
α angle
59.08
°
β angle
59.08
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ir3Au5
Ac
8.00 · 50.0%
Ir
3.00 · 18.8%
Au
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.7850
eV/atom
Corrected total energy
-88.3966
eV
Raw total energy
-88.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.4058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ac2IrAu Ac3IrAu2

Computed at

2025-01-18 09:22:24

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: agm045693032).

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 agm045693032
data_agm045693032
_cell_length_a     9.00869
_cell_length_b     9.00869
_cell_length_c     9.00869
_cell_angle_alpha  59.07593
_cell_angle_beta   59.07593
_cell_angle_gamma  59.07593
_cell_volume       506.08377
_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 0.75045 0.27149 0.75045 1.00000
  Ac2 Ac 0.27149 0.75045 0.75045 1.00000
  Ac3 Ac 0.74059 0.74059 0.74059 1.00000
  Ac4 Ac 0.75045 0.75045 0.27149 1.00000
  Ac5 Ac 0.24955 0.24955 0.72851 1.00000
  Ac6 Ac 0.25941 0.25941 0.25941 1.00000
  Ac7 Ac 0.72851 0.24955 0.24955 1.00000
  Ac8 Ac 0.24955 0.72851 0.24955 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.00000 0.50000 0.00000 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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