Navigation

HEAS Data Platform · Materials Science Database

Ag3PdAu2

Alexandria ALEX

Alex-ID: agm042807972 · Space group: C2/m (#12)

Basic Information

Formula
Ag3PdAu2
Alex-ID
agm042807972
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.04
ų
Cell a
5.0827
Å
Cell b
5.0827
Å
Cell c
11.4908
Å
α angle
72.52
°
β angle
107.48
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3PdAu2
Ag
6.00 · 50.0%
Pd
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-41.4386
eV
Raw total energy
-41.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
3.3707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Ag4PdAu3 Ag2PdAu

Computed at

2025-01-24 17:28:52

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: agm042807972).

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 agm042807972
data_agm042807972
_cell_length_a     5.08265
_cell_length_b     5.08265
_cell_length_c     11.49078
_cell_angle_alpha  72.51804
_cell_angle_beta   107.48196
_cell_angle_gamma  131.77609
_cell_volume       209.04040
_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 0.83275 0.16725 0.58217 1.00000
  Ag2 Ag 0.16590 0.83410 0.91479 1.00000
  Ag3 Ag 0.50166 0.49834 0.25245 1.00000
  Ag4 Ag 0.49834 0.50166 0.74755 1.00000
  Ag5 Ag 0.83410 0.16590 0.08521 1.00000
  Ag6 Ag 0.16725 0.83275 0.41783 1.00000
  Pd1 Pd 0.83446 0.16554 0.33431 1.00000
  Pd2 Pd 0.16554 0.83446 0.66569 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.82968 0.17032 0.83014 1.00000
  Au3 Au 0.17032 0.82968 0.16986 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
Get direct link