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Ag3Pd2Au

Alexandria ALEX

Alex-ID: agm017491897 · Space group: P2/m (#10)

Basic Information

Formula
Ag3Pd2Au
Alex-ID
agm017491897
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.81
ų
Cell a
5.0033
Å
Cell b
5.7575
Å
Cell c
7.0753
Å
α angle
90.00
°
β angle
89.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Pd2Au
Ag
6.00 · 50.0%
Pd
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-45.0744
eV
Raw total energy
-45.0744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.9431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_446_spg2

Decomposition

Ag2PdAu AgPd

Computed at

2025-04-15 07:36:27

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: agm017491897).

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 agm017491897
data_agm017491897
_cell_length_a     5.00332
_cell_length_b     5.75748
_cell_length_c     7.07527
_cell_angle_alpha  90.00000
_cell_angle_beta   89.81974
_cell_angle_gamma  90.00000
_cell_volume       203.81271
_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 0.33367 0.74626 0.83119 1.00000
  Ag2 Ag 0.00000 0.25285 0.50000 1.00000
  Ag3 Ag 0.66633 0.25374 0.16881 1.00000
  Ag4 Ag 0.33367 0.25374 0.83119 1.00000
  Ag5 Ag 0.66633 0.74626 0.16881 1.00000
  Ag6 Ag 0.00000 0.74715 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.83277 0.50000 0.83321 1.00000
  Pd4 Pd 0.16723 0.50000 0.16679 1.00000
  Au1 Au 0.83096 0.00000 0.83126 1.00000
  Au2 Au 0.16904 0.00000 0.16874 1.00000
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