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Y2PdAu6

Alexandria ALEX

Alex-ID: agm005673094 · Space group: C2/m (#12)

Basic Information

Formula
Y2PdAu6
Alex-ID
agm005673094
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.85
ų
Cell a
4.0099
Å
Cell b
7.1213
Å
Cell c
7.0529
Å
α angle
111.93
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PdAu6
Y
2.00 · 22.2%
Pd
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.5977
eV/atom
Corrected total energy
-43.1622
eV
Raw total energy
-43.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
2.7162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

YAu4 YAu3 Y2Pd5Au

Computed at

2023-07-10 14:09:08.029155

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: agm005673094).

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 agm005673094
data_agm005673094
_cell_length_a     4.00994
_cell_length_b     7.12130
_cell_length_c     7.05290
_cell_angle_alpha  111.92622
_cell_angle_beta   106.51555
_cell_angle_gamma  90.00000
_cell_volume       177.84522
_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 0.93783 0.18066 0.87566 1.00000
  Y2 Y 0.06217 0.81934 0.12434 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39452 0.82708 0.78904 1.00000
  Au2 Au 0.60548 0.17292 0.21096 1.00000
  Au3 Au 0.72729 0.82139 0.45458 1.00000
  Au4 Au 0.16384 0.50061 0.32769 1.00000
  Au5 Au 0.27271 0.17861 0.54542 1.00000
  Au6 Au 0.83616 0.49939 0.67231 1.00000
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