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Pd5Au2

Alexandria ALEX

Alex-ID: agm009596906 · Space group: C2/m (#12)

Basic Information

Formula
Pd5Au2
Alex-ID
agm009596906
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.97
ų
Cell a
6.3291
Å
Cell b
6.3291
Å
Cell c
6.9340
Å
α angle
68.84
°
β angle
111.16
°
γ angle
154.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Au2
Pd
5.00 · 71.4%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-32.7129
eV
Raw total energy
-32.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
13.7883
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

PdAu Pd3Au

Computed at

2025-04-18 21:00:18

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: agm009596906).

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 agm009596906
data_agm009596906
_cell_length_a     6.32906
_cell_length_b     6.32906
_cell_length_c     6.93399
_cell_angle_alpha  68.83522
_cell_angle_beta   111.16478
_cell_angle_gamma  154.02979
_cell_volume       112.97255
_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 0.57420 0.42580 0.22001 1.00000
  Pd2 Pd 0.42580 0.57420 0.77999 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.71295 0.28705 0.63815 1.00000
  Pd5 Pd 0.28705 0.71295 0.36185 1.00000
  Au1 Au 0.85996 0.14004 0.07282 1.00000
  Au2 Au 0.14004 0.85996 0.92718 1.00000
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