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Ac3Al8Au3

Alexandria ALEX

Alex-ID: agm005688330 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Al8Au3
Alex-ID
agm005688330
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.69
ų
Cell a
4.6354
Å
Cell b
8.7237
Å
Cell c
8.6668
Å
α angle
70.16
°
β angle
74.49
°
γ angle
74.59
°

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
0.1392
eV/atom
Formation energy
-0.4827
eV/atom
Corrected total energy
-58.8791
eV
Raw total energy
-58.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.4685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcAl3Au AcAu

Computed at

2023-06-29 09:30:36.182323

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: agm005688330).

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 agm005688330
data_agm005688330
_cell_length_a     4.63542
_cell_length_b     8.72371
_cell_length_c     8.66684
_cell_angle_alpha  70.15974
_cell_angle_beta   74.48904
_cell_angle_gamma  74.59269
_cell_volume       311.68884
_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 0.30230 0.69653 0.69887 1.00000
  Ac2 Ac 0.69770 0.30347 0.30113 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13468 0.14557 0.58507 1.00000
  Al2 Al 0.86532 0.85443 0.41493 1.00000
  Al3 Al 0.85832 0.42012 0.86324 1.00000
  Al4 Al 0.14168 0.57988 0.13676 1.00000
  Al5 Al 0.49994 0.70499 0.29514 1.00000
  Al6 Al 0.50006 0.29501 0.70486 1.00000
  Al7 Al 0.33791 0.02878 0.29539 1.00000
  Al8 Al 0.66209 0.97122 0.70461 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65698 0.70128 0.98477 1.00000
  Au3 Au 0.34302 0.29872 0.01523 1.00000
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