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Y3Ga4Au7

Alexandria ALEX

Alex-ID: agm005697313 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ga4Au7
Alex-ID
agm005697313
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.42
ų
Cell a
4.3926
Å
Cell b
8.4730
Å
Cell c
8.5888
Å
α angle
66.76
°
β angle
75.18
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga4Au7
Y
3.00 · 21.4%
Ga
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.6276
eV/atom
Corrected total energy
-63.2339
eV
Raw total energy
-63.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.5987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

YGaAu2 Ga2Au YAu3

Computed at

2023-06-29 16:26:11.943076

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: agm005697313).

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 agm005697313
data_agm005697313
_cell_length_a     4.39258
_cell_length_b     8.47304
_cell_length_c     8.58876
_cell_angle_alpha  66.76308
_cell_angle_beta   75.18394
_cell_angle_gamma  74.97687
_cell_volume       279.41782
_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 0.31733 0.18885 0.17649 1.00000
  Y2 Y 0.68267 0.81115 0.82351 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.67550 0.45345 0.19556 1.00000
  Ga2 Ga 0.32450 0.54655 0.80444 1.00000
  Ga3 Ga 0.87463 0.90873 0.34202 1.00000
  Ga4 Ga 0.12537 0.09127 0.65798 1.00000
  Au1 Au 0.31540 0.82559 0.54361 1.00000
  Au2 Au 0.49921 0.22947 0.77211 1.00000
  Au3 Au 0.85882 0.37861 0.90375 1.00000
  Au4 Au 0.68460 0.17441 0.45639 1.00000
  Au5 Au 0.14118 0.62139 0.09625 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50079 0.77053 0.22789 1.00000
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