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Y(PdAu)4

Alexandria ALEX

Alex-ID: agm014032216 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y(PdAu)4
Alex-ID
agm014032216
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.05
ų
Cell a
6.5691
Å
Cell b
6.5691
Å
Cell c
6.5691
Å
α angle
95.44
°
β angle
95.44
°
γ angle
144.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PdAu)4
Y
1.00 · 11.1%
Pd
4.00 · 44.4%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.4262
eV/atom
Corrected total energy
-44.1800
eV
Raw total energy
-44.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

YPd4Au3 PdAu3 YAu4

Computed at

2024-10-09 15:18:59.689760

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: agm014032216).

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 agm014032216
data_agm014032216
_cell_length_a     6.56915
_cell_length_b     6.56915
_cell_length_c     6.56915
_cell_angle_alpha  95.44291
_cell_angle_beta   95.44291
_cell_angle_gamma  144.12449
_cell_volume       158.05306
_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 0.00000 1.00000
  Pd1 Pd 0.66844 0.66844 0.33688 1.00000
  Pd2 Pd 0.33156 0.33156 0.66312 1.00000
  Pd3 Pd 0.66844 0.33156 0.00000 1.00000
  Pd4 Pd 0.33156 0.66844 0.00000 1.00000
  Au1 Au 0.33234 0.00000 0.33234 1.00000
  Au2 Au 0.00000 0.33234 0.33234 1.00000
  Au3 Au 0.66766 0.00000 0.66766 1.00000
  Au4 Au 0.00000 0.66766 0.66766 1.00000
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