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Ag5(PdAu2)2

Alexandria ALEX

Alex-ID: agm005654441 · Space group: P2/m (#10)

Basic Information

Formula
Ag5(PdAu2)2
Alex-ID
agm005654441
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
196.62
ų
Cell a
2.8669
Å
Cell b
7.3493
Å
Cell c
9.3640
Å
α angle
85.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(PdAu2)2
Ag
5.00 · 45.5%
Pd
2.00 · 18.2%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0125
eV/atom
Corrected total energy
-37.8890
eV
Raw total energy
-37.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Ag4PdAu3 Ag2PdAu AgAu6

Computed at

2023-06-22 07:46:31.558512

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: agm005654441).

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 agm005654441
data_agm005654441
_cell_length_a     2.86693
_cell_length_b     7.34930
_cell_length_c     9.36402
_cell_angle_alpha  85.23264
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.61664
_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 0.00000 0.44390 0.30691 1.00000
  Ag2 Ag 0.00000 0.81523 0.15781 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.18477 0.84219 1.00000
  Ag5 Ag 0.00000 0.55610 0.69309 1.00000
  Pd1 Pd 0.00000 0.93226 0.63746 1.00000
  Pd2 Pd 0.00000 0.06774 0.36254 1.00000
  Au1 Au 0.50000 0.27117 0.56469 1.00000
  Au2 Au 0.50000 0.81957 0.88707 1.00000
  Au3 Au 0.50000 0.72883 0.43531 1.00000
  Au4 Au 0.50000 0.18043 0.11293 1.00000
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