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Y2AgAu6

Alexandria ALEX

Alex-ID: agm005713417 · Space group: C2/m (#12)

Basic Information

Formula
Y2AgAu6
Alex-ID
agm005713417
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.80
ų
Cell a
5.1793
Å
Cell b
5.2107
Å
Cell c
8.3067
Å
α angle
71.72
°
β angle
81.05
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AgAu6
Y
2.00 · 22.2%
Ag
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.5391
eV/atom
Corrected total energy
-40.2938
eV
Raw total energy
-40.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1747_spg12

Decomposition

YAu3 Ag

Computed at

2023-07-10 13:37:18.804662

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: agm005713417).

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 agm005713417
data_agm005713417
_cell_length_a     5.17933
_cell_length_b     5.21067
_cell_length_c     8.30674
_cell_angle_alpha  71.72120
_cell_angle_beta   81.04519
_cell_angle_gamma  60.24550
_cell_volume       184.80395
_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 0.84130 0.81739 1.00000
  Y2 Y 0.50000 0.15870 0.18261 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.17314 0.83452 0.15983 1.00000
  Au2 Au 0.82686 0.50565 0.15983 1.00000
  Au3 Au 0.82686 0.16548 0.84017 1.00000
  Au4 Au 0.17314 0.49435 0.84017 1.00000
  Au5 Au 0.32023 0.35230 0.50000 1.00000
  Au6 Au 0.67977 0.64770 0.50000 1.00000
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