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Ag2Pd5Au2

Alexandria ALEX

Alex-ID: agm009018231 · Space group: P-1 (#2)

Basic Information

Formula
Ag2Pd5Au2
Alex-ID
agm009018231
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.07
ų
Cell a
4.9391
Å
Cell b
4.9448
Å
Cell c
6.3944
Å
α angle
74.93
°
β angle
82.49
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd5Au2
Ag
2.00 · 22.2%
Pd
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-38.7286
eV
Raw total energy
-38.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
10.5345
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

AgPd2Au Pd3Au AgPd

Computed at

2024-05-15 06:55:08.083819

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: agm009018231).

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 agm009018231
data_agm009018231
_cell_length_a     4.93909
_cell_length_b     4.94482
_cell_length_c     6.39441
_cell_angle_alpha  74.92826
_cell_angle_beta   82.49406
_cell_angle_gamma  80.43202
_cell_volume       148.07215
_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 0.44414 0.22283 0.11317 1.00000
  Ag2 Ag 0.55586 0.77717 0.88683 1.00000
  Pd1 Pd 0.21874 0.10802 0.55958 1.00000
  Pd2 Pd 0.78126 0.89198 0.44042 1.00000
  Pd3 Pd 0.10838 0.55292 0.78065 1.00000
  Pd4 Pd 0.89162 0.44708 0.21935 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.32914 0.66835 0.33732 1.00000
  Au2 Au 0.67086 0.33165 0.66268 1.00000
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