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Y3Ga7Au2

Alexandria ALEX

Alex-ID: agm024971696 · Space group: R-3m (#166)

Basic Information

Formula
Y3Ga7Au2
Alex-ID
agm024971696
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.77
ų
Cell a
9.3276
Å
Cell b
9.3276
Å
Cell c
9.3276
Å
α angle
34.54
°
β angle
34.54
°
γ angle
34.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga7Au2
Y
3.00 · 25.0%
Ga
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.5602
eV/atom
Corrected total energy
-53.8719
eV
Raw total energy
-53.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Y4Ga12Au YGa2Au YGaAu

Computed at

2025-05-16 08:26:35

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: agm024971696).

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 agm024971696
data_agm024971696
_cell_length_a     9.32759
_cell_length_b     9.32759
_cell_length_c     9.32759
_cell_angle_alpha  34.54139
_cell_angle_beta   34.54139
_cell_angle_gamma  34.54139
_cell_volume       232.77224
_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
  Y2 Y 0.85784 0.85784 0.85784 1.00000
  Y3 Y 0.14216 0.14216 0.14216 1.00000
  Ga1 Ga 0.07250 0.59113 0.59113 1.00000
  Ga2 Ga 0.59113 0.59113 0.07250 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.92750 0.40887 0.40887 1.00000
  Ga5 Ga 0.59113 0.07250 0.59113 1.00000
  Ga6 Ga 0.40887 0.40887 0.92750 1.00000
  Ga7 Ga 0.40887 0.92750 0.40887 1.00000
  Au1 Au 0.33757 0.33757 0.33757 1.00000
  Au2 Au 0.66243 0.66243 0.66243 1.00000
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