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Ag3Pd2Au3

Alexandria ALEX

Alex-ID: agm077707260 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ag3Pd2Au3
Alex-ID
agm077707260
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.82
ų
Cell a
8.4899
Å
Cell b
8.4899
Å
Cell c
8.4899
Å
α angle
151.80
°
β angle
151.47
°
γ angle
40.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Pd2Au3
Ag
3.00 · 37.5%
Pd
2.00 · 25.0%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-29.4171
eV
Raw total energy
-29.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0627
eV
DOS at Fermi level
2.6931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_52_spg12

Decomposition

AgPdAu2 Ag2PdAu

Computed at

2025-01-10 01:06:37

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: agm077707260).

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 agm077707260
data_agm077707260
_cell_length_a     8.48989
_cell_length_b     8.48989
_cell_length_c     8.48989
_cell_angle_alpha  151.80341
_cell_angle_beta   151.46968
_cell_angle_gamma  40.54497
_cell_volume       137.81774
_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 0.87528 0.37528 0.50000 1.00000
  Ag2 Ag 0.12472 0.62472 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.62528 0.12528 0.50000 1.00000
  Pd2 Pd 0.37472 0.87472 0.50000 1.00000
  Au1 Au 0.25020 0.25020 0.00000 1.00000
  Au2 Au 0.74980 0.74980 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
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