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AgPd3Au8

Alexandria ALEX

Alex-ID: agm017687946 · Space group: P-1 (#2)

Basic Information

Formula
AgPd3Au8
Alex-ID
agm017687946
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.31
ų
Cell a
5.0399
Å
Cell b
6.4676
Å
Cell c
7.1116
Å
α angle
111.42
°
β angle
90.88
°
γ angle
104.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPd3Au8
Ag
1.00 · 8.3%
Pd
3.00 · 25.0%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0713
eV/atom
Corrected total energy
-45.5046
eV
Raw total energy
-45.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_189_spg139

Decomposition

PdAu2 AgPd2Au5 AgAu6

Computed at

2024-11-30 22:26:29.131003

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: agm017687946).

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 agm017687946
data_agm017687946
_cell_length_a     5.03988
_cell_length_b     6.46762
_cell_length_c     7.11165
_cell_angle_alpha  111.41508
_cell_angle_beta   90.87591
_cell_angle_gamma  104.63659
_cell_volume       207.30994
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.25135 0.25143 0.75030 1.00000
  Pd2 Pd 0.74865 0.74857 0.24970 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83519 0.50452 0.83529 1.00000
  Au2 Au 0.08300 0.75487 0.58605 1.00000
  Au3 Au 0.67192 0.00423 0.66720 1.00000
  Au4 Au 0.32808 0.99577 0.33280 1.00000
  Au5 Au 0.91700 0.24513 0.41395 1.00000
  Au6 Au 0.57919 0.24948 0.08163 1.00000
  Au7 Au 0.42081 0.75052 0.91837 1.00000
  Au8 Au 0.16481 0.49548 0.16471 1.00000
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