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YGa2Au3

Alexandria ALEX

Alex-ID: agm039782864 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
YGa2Au3
Alex-ID
agm039782864
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.48
ų
Cell a
5.4824
Å
Cell b
5.4824
Å
Cell c
4.6039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa2Au3
Y
1.00 · 16.7%
Ga
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-25.1589
eV
Raw total energy
-25.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0939
eV
DOS at Fermi level
3.7751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

YGaAu2 Ga2Au YAu3

Computed at

2024-09-13 14:02:37.204257

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: agm039782864).

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 agm039782864
data_agm039782864
_cell_length_a     5.48243
_cell_length_b     5.48243
_cell_length_c     4.60389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.90329
_cell_volume       117.47582
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.17668 0.82332 0.00000 1.00000
  Au2 Au 0.82332 0.17668 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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