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Y3Al3Au8

Alexandria ALEX

Alex-ID: agm005686522 · Space group: C2/m (#12)

Basic Information

Formula
Y3Al3Au8
Alex-ID
agm005686522
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.06
ų
Cell a
4.6103
Å
Cell b
8.5300
Å
Cell c
8.3730
Å
α angle
63.93
°
β angle
74.02
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al3Au8
Y
3.00 · 21.4%
Al
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.7119
eV/atom
Corrected total energy
-66.8111
eV
Raw total energy
-66.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
6.1486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Y2(AlAu3)3 Y(AlAu)2 YAu2

Computed at

2023-06-29 09:26:49.685886

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: agm005686522).

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 agm005686522
data_agm005686522
_cell_length_a     4.61026
_cell_length_b     8.53004
_cell_length_c     8.37301
_cell_angle_alpha  63.92790
_cell_angle_beta   74.01983
_cell_angle_gamma  74.32165
_cell_volume       280.06045
_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 0.29171 0.72789 0.68870 1.00000
  Y2 Y 0.70829 0.27211 0.31130 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66688 0.67182 0.99442 1.00000
  Al3 Al 0.33312 0.32818 0.00558 1.00000
  Au1 Au 0.13119 0.16081 0.57681 1.00000
  Au2 Au 0.86881 0.83919 0.42319 1.00000
  Au3 Au 0.85759 0.43099 0.85383 1.00000
  Au4 Au 0.14241 0.56901 0.14617 1.00000
  Au5 Au 0.50726 0.65972 0.32576 1.00000
  Au6 Au 0.49274 0.34028 0.67424 1.00000
  Au7 Au 0.35100 0.03628 0.26172 1.00000
  Au8 Au 0.64900 0.96372 0.73828 1.00000
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