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PdAu

Alexandria ALEX

Alex-ID: agm007999826 · Space group: Cm (#8)

Basic Information

Formula
PdAu
Alex-ID
agm007999826
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.38
ų
Cell a
5.4983
Å
Cell b
5.4983
Å
Cell c
6.9116
Å
α angle
73.62
°
β angle
73.62
°
γ angle
30.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdAu
Pd
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-25.6830
eV
Raw total energy
-25.6830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9409_spg1

Decomposition

PdAu

Computed at

2024-05-10 11:15:43.649657

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: agm007999826).

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 agm007999826
data_agm007999826
_cell_length_a     5.49825
_cell_length_b     5.49825
_cell_length_c     6.91157
_cell_angle_alpha  73.62121
_cell_angle_beta   73.62121
_cell_angle_gamma  30.15338
_cell_volume       100.37975
_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 0.00077 0.00077 0.99991 1.00000
  Pd2 Pd 0.60929 0.60929 0.27487 1.00000
  Pd3 Pd 0.66680 0.66680 0.66988 1.00000
  Au1 Au 0.33078 0.33078 0.33352 1.00000
  Au2 Au 0.94988 0.94988 0.60987 1.00000
  Au3 Au 0.27581 0.27581 0.94529 1.00000
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