Navigation

HEAS Data Platform · Materials Science Database

Y3Al5Au6

Alexandria ALEX

Alex-ID: agm005704280 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3Al5Au6
Alex-ID
agm005704280
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
550.43
ų
Cell a
4.3997
Å
Cell b
9.4442
Å
Cell c
13.2466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al5Au6
Y
6.00 · 21.4%
Al
10.00 · 35.7%
Au
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.7005
eV/atom
Corrected total energy
-135.1767
eV
Raw total energy
-135.1767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
17.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Y(AlAu)2 YAu2

Computed at

2023-06-30 06:53:55.873072

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: agm005704280).

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 agm005704280
data_agm005704280
_cell_length_a     4.39974
_cell_length_b     9.44421
_cell_length_c     13.24663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.42521
_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 0.00000 0.25187 0.69826 1.00000
  Y2 Y 0.50000 0.74813 0.19826 1.00000
  Y3 Y 0.50000 0.74813 0.80174 1.00000
  Y4 Y 0.00000 0.23661 0.00000 1.00000
  Y5 Y 0.50000 0.76339 0.50000 1.00000
  Y6 Y 0.00000 0.25187 0.30174 1.00000
  Al1 Al 0.00000 0.52184 0.86541 1.00000
  Al2 Al 0.00000 0.89423 0.66844 1.00000
  Al3 Al 0.00000 0.75949 0.00000 1.00000
  Al4 Al 0.50000 0.47816 0.63459 1.00000
  Al5 Al 0.50000 0.24051 0.50000 1.00000
  Al6 Al 0.00000 0.52184 0.13459 1.00000
  Al7 Al 0.50000 0.47816 0.36541 1.00000
  Al8 Al 0.00000 0.89423 0.33156 1.00000
  Al9 Al 0.50000 0.10577 0.83156 1.00000
  Al10 Al 0.50000 0.10577 0.16844 1.00000
  Au1 Au 0.00000 0.96797 0.85934 1.00000
  Au2 Au 0.50000 0.03203 0.64066 1.00000
  Au3 Au 0.50000 0.37641 0.83571 1.00000
  Au4 Au 0.50000 0.58320 0.00000 1.00000
  Au5 Au 0.00000 0.41680 0.50000 1.00000
  Au6 Au 0.00000 0.62359 0.66429 1.00000
  Au7 Au 0.00000 0.62359 0.33571 1.00000
  Au8 Au 0.50000 0.95449 0.00000 1.00000
  Au9 Au 0.00000 0.96797 0.14066 1.00000
  Au10 Au 0.50000 0.37641 0.16429 1.00000
  Au11 Au 0.00000 0.04551 0.50000 1.00000
  Au12 Au 0.50000 0.03203 0.35934 1.00000
Get direct link