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Ag2Pd5Au4

Alexandria ALEX

Alex-ID: agm077923745 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Pd5Au4
Alex-ID
agm077923745
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.98
ų
Cell a
7.5891
Å
Cell b
7.5891
Å
Cell c
6.4285
Å
α angle
75.04
°
β angle
104.96
°
γ angle
148.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd5Au4
Ag
2.00 · 18.2%
Pd
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.0795
eV/atom
Corrected total energy
-45.6511
eV
Raw total energy
-45.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
4.9963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_911_spg2

Decomposition

Ag2(PdAu)3 AgPd2Au PdAu

Computed at

2025-01-10 01:11:07

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: agm077923745).

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 agm077923745
data_agm077923745
_cell_length_a     7.58905
_cell_length_b     7.58905
_cell_length_c     6.42853
_cell_angle_alpha  75.03544
_cell_angle_beta   104.96456
_cell_angle_gamma  148.94983
_cell_volume       183.98141
_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 0.31884 0.68116 0.09087 1.00000
  Ag2 Ag 0.68116 0.31884 0.90913 1.00000
  Pd1 Pd 0.86555 0.13445 0.81852 1.00000
  Pd2 Pd 0.13445 0.86555 0.18148 1.00000
  Pd3 Pd 0.40990 0.59010 0.54869 1.00000
  Pd4 Pd 0.59010 0.40990 0.45131 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.95618 0.04382 0.27100 1.00000
  Au2 Au 0.04382 0.95618 0.72900 1.00000
  Au3 Au 0.22736 0.77264 0.63446 1.00000
  Au4 Au 0.77264 0.22736 0.36554 1.00000
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