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YAl2CuAu4

Alexandria ALEX

Alex-ID: agm004792303 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YAl2CuAu4
Alex-ID
agm004792303
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.71
ų
Cell a
4.4373
Å
Cell b
4.4373
Å
Cell c
8.9774
Å
α angle
75.69
°
β angle
75.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl2CuAu4
Y
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-35.0761
eV
Raw total energy
-35.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
3.2807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

YAl4Au3 Y(AlAu)2 AlCu3 Y2(AlAu3)3

Computed at

2022-07-12 07:32:08.180980

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: agm004792303).

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 agm004792303
data_agm004792303
_cell_length_a     4.43731
_cell_length_b     4.43731
_cell_length_c     8.97735
_cell_angle_alpha  75.69172
_cell_angle_beta   75.69172
_cell_angle_gamma  60.00000
_cell_volume       146.71451
_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 0.00000 0.00000 1.00000
  Al1 Al 0.76024 0.76024 0.71928 1.00000
  Al2 Al 0.23976 0.23976 0.28072 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39614 0.39614 0.81158 1.00000
  Au2 Au 0.86849 0.86849 0.39454 1.00000
  Au3 Au 0.13151 0.13151 0.60546 1.00000
  Au4 Au 0.60386 0.60386 0.18842 1.00000
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