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Y3Ga3Ir2Au

Alexandria ALEX

Alex-ID: agm035007170 · Space group: P-6 (#174)

Basic Information

Formula
Y3Ga3Ir2Au
Alex-ID
agm035007170
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
181.19
ų
Cell a
7.2064
Å
Cell b
7.2064
Å
Cell c
4.0287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga3Ir2Au
Y
3.00 · 33.3%
Ga
3.00 · 33.3%
Ir
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.8415
eV/atom
Corrected total energy
-57.0501
eV
Raw total energy
-57.0501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

YGaAu YGaIr

Computed at

2024-12-31 04:20:48

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: agm035007170).

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 agm035007170
data_agm035007170
_cell_length_a     7.20638
_cell_length_b     7.20638
_cell_length_c     4.02871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.18880
_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 0.39996 0.41312 0.50000 1.00000
  Y2 Y 0.01316 0.60004 0.50000 1.00000
  Y3 Y 0.58688 0.98684 0.50000 1.00000
  Ga1 Ga 0.23200 0.98524 0.00000 1.00000
  Ga2 Ga 0.75324 0.76800 0.00000 1.00000
  Ga3 Ga 0.01476 0.24676 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
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