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Ag8Pd6Pt

Alexandria ALEX

Alex-ID: agm006010919 · Space group: P-3 (#147)

Basic Information

Formula
Ag8Pd6Pt
Alex-ID
agm006010919
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
276.21
ų
Cell a
5.5441
Å
Cell b
7.5847
Å
Cell c
7.5847
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Pd6Pt
Ag
8.00 · 53.3%
Pd
6.00 · 40.0%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-57.6775
eV
Raw total energy
-57.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
10.4138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

Ag2PdPt Ag2Pd AgPd

Computed at

2023-08-31 10:10:07.723225

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: agm006010919).

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 agm006010919
data_agm006010919
_cell_length_a     5.54413
_cell_length_b     7.58470
_cell_length_c     7.58470
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       276.21083
_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 0.88566 0.98767 0.32167 1.00000
  Ag2 Ag 0.88566 0.67833 0.66601 1.00000
  Ag3 Ag 0.88566 0.33399 0.01233 1.00000
  Ag4 Ag 0.11434 0.01233 0.67833 1.00000
  Ag5 Ag 0.11434 0.32167 0.33399 1.00000
  Ag6 Ag 0.11434 0.66601 0.98767 1.00000
  Ag7 Ag 0.71285 0.33333 0.66667 1.00000
  Ag8 Ag 0.28715 0.66667 0.33333 1.00000
  Pd1 Pd 0.61126 0.67603 0.03457 1.00000
  Pd2 Pd 0.61126 0.96543 0.64146 1.00000
  Pd3 Pd 0.61126 0.35854 0.32397 1.00000
  Pd4 Pd 0.38874 0.32397 0.96543 1.00000
  Pd5 Pd 0.38874 0.03457 0.35854 1.00000
  Pd6 Pd 0.38874 0.64146 0.67603 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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