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Y3(Ag2Au)2

Alexandria ALEX

Alex-ID: agm005686166 · Space group: C2/c (#15)

Basic Information

Formula
Y3(Ag2Au)2
Alex-ID
agm005686166
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.14
ų
Cell a
5.3024
Å
Cell b
8.8762
Å
Cell c
8.8762
Å
α angle
76.12
°
β angle
81.38
°
γ angle
81.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Ag2Au)2
Y
6.00 · 33.3%
Ag
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.4087
eV/atom
Corrected total energy
-82.0540
eV
Raw total energy
-82.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
11.3607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

YAgAu YAg2

Computed at

2023-06-29 06:28:59.893755

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: agm005686166).

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 agm005686166
data_agm005686166
_cell_length_a     5.30244
_cell_length_b     8.87623
_cell_length_c     8.87623
_cell_angle_alpha  76.11521
_cell_angle_beta   81.37868
_cell_angle_gamma  81.37866
_cell_volume       398.14149
_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 0.07408 0.95932 0.70330 1.00000
  Y2 Y 0.42592 0.29670 0.04068 1.00000
  Y3 Y 0.92592 0.04068 0.29670 1.00000
  Y4 Y 0.57408 0.70330 0.95932 1.00000
  Y5 Y 0.25000 0.38097 0.61903 1.00000
  Y6 Y 0.75000 0.61903 0.38097 1.00000
  Ag1 Ag 0.51687 0.06484 0.82153 1.00000
  Ag2 Ag 0.98313 0.17847 0.93516 1.00000
  Ag3 Ag 0.48313 0.93516 0.17847 1.00000
  Ag4 Ag 0.01687 0.82153 0.06484 1.00000
  Ag5 Ag 0.62758 0.84776 0.59826 1.00000
  Ag6 Ag 0.87242 0.40174 0.15224 1.00000
  Ag7 Ag 0.37242 0.15224 0.40174 1.00000
  Ag8 Ag 0.12758 0.59826 0.84776 1.00000
  Au1 Au 0.18524 0.74120 0.48235 1.00000
  Au2 Au 0.31476 0.51765 0.25880 1.00000
  Au3 Au 0.81476 0.25880 0.51765 1.00000
  Au4 Au 0.68524 0.48235 0.74120 1.00000
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