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Ag2Pd4Au5

Alexandria ALEX

Alex-ID: agm005656123 · Space group: P-1 (#2)

Basic Information

Formula
Ag2Pd4Au5
Alex-ID
agm005656123
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.42
ų
Cell a
5.0011
Å
Cell b
9.1406
Å
Cell c
4.9770
Å
α angle
79.64
°
β angle
80.53
°
γ angle
56.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd4Au5
Ag
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-43.7933
eV
Raw total energy
-43.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_652_spg2

Decomposition

Ag2(PdAu)3 AgPd2Au3 PdAu

Computed at

2023-06-22 07:45:53.536959

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: agm005656123).

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 agm005656123
data_agm005656123
_cell_length_a     5.00111
_cell_length_b     9.14060
_cell_length_c     4.97697
_cell_angle_alpha  79.64416
_cell_angle_beta   80.52746
_cell_angle_gamma  56.68180
_cell_volume       186.41940
_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 0.31958 0.36296 0.91291 1.00000
  Ag2 Ag 0.68042 0.63704 0.08709 1.00000
  Pd1 Pd 0.40849 0.18221 0.45591 1.00000
  Pd2 Pd 0.13585 0.72855 0.81522 1.00000
  Pd3 Pd 0.59151 0.81779 0.54409 1.00000
  Pd4 Pd 0.86415 0.27145 0.18478 1.00000
  Au1 Au 0.77359 0.45433 0.63699 1.00000
  Au2 Au 0.22641 0.54567 0.36301 1.00000
  Au3 Au 0.95964 0.09053 0.72417 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.04036 0.90947 0.27583 1.00000
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