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Y8Ni2Au

Alexandria ALEX

Alex-ID: agm006015181 · Space group: Cm (#8)

Basic Information

Formula
Y8Ni2Au
Alex-ID
agm006015181
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
297.48
ų
Cell a
5.7057
Å
Cell b
7.7130
Å
Cell c
7.7130
Å
α angle
114.17
°
β angle
98.69
°
γ angle
98.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ni2Au
Y
8.00 · 72.7%
Ni
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1544
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-68.7212
eV
Raw total energy
-68.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3159
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Y3Ni Y2Au

Computed at

2023-09-27 21:07:44

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: agm006015181).

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 agm006015181
data_agm006015181
_cell_length_a     5.70570
_cell_length_b     7.71302
_cell_length_c     7.71302
_cell_angle_alpha  114.16779
_cell_angle_beta   98.68780
_cell_angle_gamma  98.68780
_cell_volume       297.48008
_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 0.57834 0.34169 0.08141 1.00000
  Y2 Y 0.57834 0.08141 0.34169 1.00000
  Y3 Y 0.17668 0.37779 0.37779 1.00000
  Y4 Y 0.99144 0.23358 0.77217 1.00000
  Y5 Y 0.99144 0.77217 0.23358 1.00000
  Y6 Y 0.80610 0.62917 0.62917 1.00000
  Y7 Y 0.39672 0.92506 0.66528 1.00000
  Y8 Y 0.39672 0.66528 0.92506 1.00000
  Ni1 Ni 0.49160 0.70008 0.30633 1.00000
  Ni2 Ni 0.49160 0.30633 0.70008 1.00000
  Au1 Au 0.10068 0.00138 0.00138 1.00000
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