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Y2Ga5Au4

Alexandria ALEX

Alex-ID: agm005666337 · Space group: Fmmm (#69)

Basic Information

Formula
Y2Ga5Au4
Alex-ID
agm005666337
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
223.38
ų
Cell a
5.3754
Å
Cell b
5.2777
Å
Cell c
9.5359
Å
α angle
81.75
°
β angle
73.63
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga5Au4
Y
2.00 · 18.2%
Ga
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.4898
eV/atom
Corrected total energy
-46.5699
eV
Raw total energy
-46.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Y2Ga5Au3 YGaAu2 Ga2Au

Computed at

2023-06-21 14:11:33.000219

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: agm005666337).

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 agm005666337
data_agm005666337
_cell_length_a     5.37541
_cell_length_b     5.27767
_cell_length_c     9.53593
_cell_angle_alpha  81.74755
_cell_angle_beta   73.62933
_cell_angle_gamma  59.38549
_cell_volume       223.38358
_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 0.90164 0.00000 0.19672 1.00000
  Y2 Y 0.09836 1.00000 0.80328 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.47421 0.32178 0.72980 1.00000
  Au2 Au 0.52579 0.67822 0.27020 1.00000
  Au3 Au 0.20401 0.32178 0.27020 1.00000
  Au4 Au 0.79599 0.67822 0.72980 1.00000
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