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Pd5WAu4

Alexandria ALEX

Alex-ID: agm006118628 · Space group: P4/mmm (#123)

Basic Information

Formula
Pd5WAu4
Alex-ID
agm006118628
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
163.95
ų
Cell a
2.8390
Å
Cell b
2.8390
Å
Cell c
20.3422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5WAu4
Pd
5.00 · 50.0%
W
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-52.7607
eV
Raw total energy
-52.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
4.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Pd6WAu PdAu2 W

Computed at

2023-10-17 19:14:43

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: agm006118628).

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 agm006118628
data_agm006118628
_cell_length_a     2.83898
_cell_length_b     2.83898
_cell_length_c     20.34224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.95417
_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
  Pd1 Pd 0.50000 0.50000 0.09190 1.00000
  Pd2 Pd 0.50000 0.50000 0.29761 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.70239 1.00000
  Pd5 Pd 0.50000 0.50000 0.90810 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.19701 1.00000
  Au2 Au 0.00000 0.00000 0.39891 1.00000
  Au3 Au 0.00000 0.00000 0.60109 1.00000
  Au4 Au 0.00000 0.00000 0.80299 1.00000
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