Navigation

HEAS Data Platform · Materials Science Database

Y4Pd12Au

Alexandria ALEX

Alex-ID: agm006014584 · Space group: Im-3m (#229)

Basic Information

Formula
Y4Pd12Au
Alex-ID
agm006014584
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
314.26
ų
Cell a
7.4183
Å
Cell b
7.4183
Å
Cell c
7.4183
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Pd12Au
Y
4.00 · 23.5%
Pd
12.00 · 70.6%
Au
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.7455
eV/atom
Corrected total energy
-104.1168
eV
Raw total energy
-104.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

YPd5 YPd3 Y2Pd5Au

Computed at

2023-08-07 16:59:27.334265

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: agm006014584).

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 agm006014584
data_agm006014584
_cell_length_a     7.41827
_cell_length_b     7.41827
_cell_length_c     7.41827
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       314.25751
_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 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.30399 0.30399 1.00000
  Pd2 Pd 0.00000 0.69601 0.69601 1.00000
  Pd3 Pd 0.69601 0.69601 1.00000 1.00000
  Pd4 Pd 0.30399 0.30399 0.00000 1.00000
  Pd5 Pd 0.30399 1.00000 0.30399 1.00000
  Pd6 Pd 0.69601 0.00000 0.69601 1.00000
  Pd7 Pd 0.50000 0.25000 0.75000 1.00000
  Pd8 Pd 0.50000 0.75000 0.25000 1.00000
  Pd9 Pd 0.75000 0.25000 0.50000 1.00000
  Pd10 Pd 0.25000 0.75000 0.50000 1.00000
  Pd11 Pd 0.75000 0.50000 0.25000 1.00000
  Pd12 Pd 0.25000 0.50000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link