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Ac3Al8Au3

Alexandria ALEX

Alex-ID: agm003376722 · Space group: Immm (#71)

Basic Information

Formula
Ac3Al8Au3
Alex-ID
agm003376722
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.07
ų
Cell a
4.6271
Å
Cell b
8.6705
Å
Cell c
8.6705
Å
α angle
73.93
°
β angle
74.52
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al8Au3
Ac
3.00 · 21.4%
Al
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-58.8061
eV
Raw total energy
-58.8061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
6.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcAl3Au AcAu

Computed at

2022-02-10 09:12:51.173040

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: agm003376722).

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 agm003376722
data_agm003376722
_cell_length_a     4.62713
_cell_length_b     8.67047
_cell_length_c     8.67047
_cell_angle_alpha  73.93234
_cell_angle_beta   74.52411
_cell_angle_gamma  74.52411
_cell_volume       315.07389
_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 0.50000 1.00000
  Ac2 Ac 0.81647 0.18353 0.18353 1.00000
  Ac3 Ac 0.18353 0.81647 0.81647 1.00000
  Al1 Al 0.62425 0.09642 0.65508 1.00000
  Al2 Al 0.37575 0.90358 0.34492 1.00000
  Al3 Al 0.62425 0.65508 0.09642 1.00000
  Al4 Al 0.37575 0.34492 0.90358 1.00000
  Al5 Al 0.82990 0.80427 0.53594 1.00000
  Al6 Al 0.17010 0.19573 0.46406 1.00000
  Al7 Al 0.82990 0.53594 0.80427 1.00000
  Al8 Al 0.17010 0.46406 0.19573 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.76099 0.23901 1.00000
  Au3 Au 0.00000 0.23901 0.76099 1.00000
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