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Y3(PdAu2)2

Alexandria ALEX

Alex-ID: agm005686185 · Space group: C2/c (#15)

Basic Information

Formula
Y3(PdAu2)2
Alex-ID
agm005686185
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
373.36
ų
Cell a
5.2505
Å
Cell b
8.6911
Å
Cell c
8.6911
Å
α angle
73.55
°
β angle
81.20
°
γ angle
81.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(PdAu2)2
Y
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.7859
eV/atom
Corrected total energy
-99.9150
eV
Raw total energy
-99.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.2596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Y3Pd5 YAu2 Y2Pd5Au

Computed at

2023-06-29 06:41:26.278681

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: agm005686185).

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 agm005686185
data_agm005686185
_cell_length_a     5.25050
_cell_length_b     8.69113
_cell_length_c     8.69114
_cell_angle_alpha  73.54516
_cell_angle_beta   81.20177
_cell_angle_gamma  81.20177
_cell_volume       373.35864
_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 0.08536 0.96385 0.70501 1.00000
  Y2 Y 0.41464 0.29499 0.03615 1.00000
  Y3 Y 0.91464 0.03615 0.29499 1.00000
  Y4 Y 0.58536 0.70501 0.96385 1.00000
  Y5 Y 0.25000 0.38334 0.61666 1.00000
  Y6 Y 0.75000 0.61666 0.38334 1.00000
  Pd1 Pd 0.19155 0.73617 0.48552 1.00000
  Pd2 Pd 0.30845 0.51448 0.26383 1.00000
  Pd3 Pd 0.80845 0.26383 0.51448 1.00000
  Pd4 Pd 0.69155 0.48552 0.73617 1.00000
  Au1 Au 0.52898 0.07687 0.81081 1.00000
  Au2 Au 0.97102 0.18919 0.92313 1.00000
  Au3 Au 0.47102 0.92313 0.18919 1.00000
  Au4 Au 0.02898 0.81081 0.07687 1.00000
  Au5 Au 0.64400 0.83859 0.60436 1.00000
  Au6 Au 0.85600 0.39564 0.16141 1.00000
  Au7 Au 0.35600 0.16141 0.39564 1.00000
  Au8 Au 0.14400 0.60436 0.83859 1.00000
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