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HEAS Data Platform · Materials Science Database

Y3Al4Au7

Alexandria ALEX

Alex-ID: agm005697372 · Space group: C2/m (#12)

Basic Information

Formula
Y3Al4Au7
Alex-ID
agm005697372
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.59
ų
Cell a
4.3756
Å
Cell b
8.4902
Å
Cell c
8.4972
Å
α angle
67.66
°
β angle
75.08
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al4Au7
Y
3.00 · 21.4%
Al
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.6885
eV/atom
Corrected total energy
-66.9518
eV
Raw total energy
-66.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
7.1490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Y2(AlAu3)3 Y(AlAu)2 YAu2

Computed at

2023-06-29 15:52:32.065069

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: agm005697372).

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 agm005697372
data_agm005697372
_cell_length_a     4.37562
_cell_length_b     8.49024
_cell_length_c     8.49718
_cell_angle_alpha  67.65947
_cell_angle_beta   75.07973
_cell_angle_gamma  75.06725
_cell_volume       277.58568
_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
  Y1 Y 0.31870 0.18686 0.17575 1.00000
  Y2 Y 0.68130 0.81314 0.82425 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.67500 0.46239 0.18761 1.00000
  Al2 Al 0.32500 0.53761 0.81239 1.00000
  Al3 Al 0.87214 0.90622 0.34951 1.00000
  Al4 Al 0.12786 0.09378 0.65049 1.00000
  Au1 Au 0.31472 0.81567 0.55488 1.00000
  Au2 Au 0.50253 0.22521 0.76973 1.00000
  Au3 Au 0.86073 0.37623 0.90232 1.00000
  Au4 Au 0.68528 0.18433 0.44512 1.00000
  Au5 Au 0.13927 0.62377 0.09768 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.49747 0.77479 0.23027 1.00000
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