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AgPd8Au3

Alexandria ALEX

Alex-ID: agm017669670 · Space group: P-1 (#2)

Basic Information

Formula
AgPd8Au3
Alex-ID
agm017669670
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.63
ų
Cell a
4.9274
Å
Cell b
6.3548
Å
Cell c
6.9500
Å
α angle
111.33
°
β angle
90.09
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPd8Au3
Ag
1.00 · 8.3%
Pd
8.00 · 66.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-54.6556
eV
Raw total energy
-54.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
23.0127
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

AgPd2Au Pd3Au

Computed at

2025-03-07 05:34:12

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: agm017669670).

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 agm017669670
data_agm017669670
_cell_length_a     4.92742
_cell_length_b     6.35476
_cell_length_c     6.94999
_cell_angle_alpha  111.32786
_cell_angle_beta   90.08783
_cell_angle_gamma  105.06218
_cell_volume       194.63444
_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
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.83595 0.50059 0.83286 1.00000
  Pd2 Pd 0.08552 0.74922 0.58361 1.00000
  Pd3 Pd 0.66678 0.00257 0.66633 1.00000
  Pd4 Pd 0.33322 0.99743 0.33367 1.00000
  Pd5 Pd 0.91448 0.25078 0.41639 1.00000
  Pd6 Pd 0.58446 0.24848 0.08275 1.00000
  Pd7 Pd 0.41554 0.75152 0.91725 1.00000
  Pd8 Pd 0.16405 0.49941 0.16714 1.00000
  Au1 Au 0.25133 0.25141 0.74934 1.00000
  Au2 Au 0.74867 0.74859 0.25066 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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