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Y6Au5

Alexandria ALEX

Alex-ID: agm005537795 · Space group: Immm (#71)

Basic Information

Formula
Y6Au5
Alex-ID
agm005537795
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.73
ų
Cell a
5.0593
Å
Cell b
7.1895
Å
Cell c
8.7865
Å
α angle
114.15
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Au5
Y
6.00 · 54.5%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.7502
eV/atom
Corrected total energy
-63.4179
eV
Raw total energy
-63.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_70_spg71

Decomposition

Y2Au YAu

Computed at

2023-05-29 12:26:31.559284

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: agm005537795).

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 agm005537795
data_agm005537795
_cell_length_a     5.05934
_cell_length_b     7.18951
_cell_length_c     8.78653
_cell_angle_alpha  114.15004
_cell_angle_beta   106.73298
_cell_angle_gamma  89.99880
_cell_volume       276.73320
_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 0.49997 0.74951 1.00000 1.00000
  Y2 Y 0.50003 0.25049 0.00000 1.00000
  Y3 Y 0.83502 0.08476 0.67003 1.00000
  Y4 Y 0.83500 0.58527 0.67003 1.00000
  Y5 Y 0.16498 0.91524 0.32997 1.00000
  Y6 Y 0.16500 0.41473 0.32997 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.67026 0.67026 0.34052 1.00000
  Au3 Au 0.32974 0.32974 0.65948 1.00000
  Au4 Au 0.33935 0.83935 0.67870 1.00000
  Au5 Au 0.66065 0.16065 0.32130 1.00000
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