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Y3(AlAu)4

Alexandria ALEX

Alex-ID: agm005706867 · Space group: Immm (#71)

Basic Information

Formula
Y3(AlAu)4
Alex-ID
agm005706867
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
228.27
ų
Cell a
4.5703
Å
Cell b
3.6779
Å
Cell c
13.8935
Å
α angle
97.61
°
β angle
99.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(AlAu)4
Y
3.00 · 27.3%
Al
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.6964
eV/atom
Corrected total energy
-55.1409
eV
Raw total energy
-55.1409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

Y(AlAu)2 YAlAu

Computed at

2023-06-29 19:30:38.657639

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: agm005706867).

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 agm005706867
data_agm005706867
_cell_length_a     4.57033
_cell_length_b     3.67787
_cell_length_c     13.89352
_cell_angle_alpha  97.60595
_cell_angle_beta   99.46682
_cell_angle_gamma  90.00000
_cell_volume       228.27300
_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 0.35654 0.85654 0.71308 1.00000
  Y2 Y 0.64346 0.14346 0.28692 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80968 0.30968 0.61937 1.00000
  Al2 Al 0.45146 0.45146 0.90292 1.00000
  Al3 Al 0.54854 0.54854 0.09708 1.00000
  Al4 Al 0.19032 0.69032 0.38063 1.00000
  Au1 Au 0.26381 0.26381 0.52761 1.00000
  Au2 Au 0.09485 0.59485 0.18971 1.00000
  Au3 Au 0.90515 0.40515 0.81029 1.00000
  Au4 Au 0.73619 0.73619 0.47239 1.00000
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