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Y8Pd2Au

Alexandria ALEX

Alex-ID: agm003528072 · Space group: C2/m (#12)

Basic Information

Formula
Y8Pd2Au
Alex-ID
agm003528072
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.33
ų
Cell a
5.1164
Å
Cell b
6.8257
Å
Cell c
9.2585
Å
α angle
104.96
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Pd2Au
Y
8.00 · 72.7%
Pd
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.4673
eV/atom
Corrected total energy
-70.5081
eV
Raw total energy
-70.5081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3113
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Y3Pd Y2Au

Computed at

2022-03-18 14:36:17.088906

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: agm003528072).

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 agm003528072
data_agm003528072
_cell_length_a     5.11645
_cell_length_b     6.82568
_cell_length_c     9.25847
_cell_angle_alpha  104.95759
_cell_angle_beta   106.04020
_cell_angle_gamma  90.00000
_cell_volume       299.33169
_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 0.40812 0.54036 0.81625 1.00000
  Y2 Y 0.67024 0.98329 0.34047 1.00000
  Y3 Y 0.79651 0.66841 0.59303 1.00000
  Y4 Y 0.96686 0.21998 0.93372 1.00000
  Y5 Y 0.20349 0.33159 0.40697 1.00000
  Y6 Y 0.32976 0.01671 0.65953 1.00000
  Y7 Y 0.59188 0.45964 0.18375 1.00000
  Y8 Y 0.03314 0.78002 0.06628 1.00000
  Pd1 Pd 0.81579 0.27006 0.63159 1.00000
  Pd2 Pd 0.18421 0.72994 0.36841 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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