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Ag2PdAu8

Alexandria ALEX

Alex-ID: agm048389735 · Space group: C2/m (#12)

Basic Information

Formula
Ag2PdAu8
Alex-ID
agm048389735
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.99
ų
Cell a
7.7047
Å
Cell b
7.7047
Å
Cell c
6.4760
Å
α angle
76.42
°
β angle
76.42
°
γ angle
31.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PdAu8
Ag
2.00 · 18.2%
Pd
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.0416
eV/atom
Corrected total energy
-37.5723
eV
Raw total energy
-37.5723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
3.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_434_spg12

Decomposition

AgPdAu2 AgAu6

Computed at

2024-11-08 15:20:44.895322

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: agm048389735).

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 agm048389735
data_agm048389735
_cell_length_a     7.70465
_cell_length_b     7.70465
_cell_length_c     6.47604
_cell_angle_alpha  76.41785
_cell_angle_beta   76.41785
_cell_angle_gamma  31.53643
_cell_volume       194.99331
_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 0.13536 0.13536 0.82033 1.00000
  Ag2 Ag 0.86464 0.86464 0.17967 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.58983 0.58983 0.54963 1.00000
  Au2 Au 0.31946 0.31946 0.90855 1.00000
  Au3 Au 0.22755 0.22755 0.36279 1.00000
  Au4 Au 0.95505 0.95505 0.73161 1.00000
  Au5 Au 0.77245 0.77245 0.63721 1.00000
  Au6 Au 0.68054 0.68054 0.09145 1.00000
  Au7 Au 0.41017 0.41017 0.45037 1.00000
  Au8 Au 0.04495 0.04495 0.26839 1.00000
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