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YAlAu3

Alexandria ALEX

Alex-ID: agm003719082 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YAlAu3
Alex-ID
agm003719082
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.25
ų
Cell a
5.3663
Å
Cell b
6.6458
Å
Cell c
6.6454
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlAu3
Y
2.00 · 20.0%
Al
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.6082
eV/atom
Corrected total energy
-46.1636
eV
Raw total energy
-46.1636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.0186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

Y2(AlAu3)3 Y(AlAu)2 YAu2

Computed at

2022-04-15 10:22:52.995157

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: agm003719082).

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 agm003719082
data_agm003719082
_cell_length_a     5.36634
_cell_length_b     6.64578
_cell_length_c     6.64536
_cell_angle_alpha  119.99843
_cell_angle_beta   89.99951
_cell_angle_gamma  90.00042
_cell_volume       205.24852
_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 0.74994 0.66673 0.33341 1.00000
  Y2 Y 0.25006 0.33327 0.66663 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75004 0.61602 0.80802 1.00000
  Au2 Au 0.24997 0.80797 0.61600 1.00000
  Au3 Au 0.24996 0.38398 0.19198 1.00000
  Au4 Au 0.75003 0.19203 0.38400 1.00000
  Au5 Au 0.24994 0.80795 0.19195 1.00000
  Au6 Au 0.75006 0.19205 0.80805 1.00000
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