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Ag2Pd5Pt4

Alexandria ALEX

Alex-ID: agm005668974 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Pd5Pt4
Alex-ID
agm005668974
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.91
ų
Cell a
5.5113
Å
Cell b
7.3639
Å
Cell c
8.6252
Å
α angle
139.31
°
β angle
89.99
°
γ angle
111.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd5Pt4
Ag
2.00 · 18.2%
Pd
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-54.0871
eV
Raw total energy
-54.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.5085
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

Pd3Pt2 AgPd Pd2Pt3

Computed at

2023-06-24 08:11:58.564326

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: agm005668974).

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 agm005668974
data_agm005668974
_cell_length_a     5.51127
_cell_length_b     7.36390
_cell_length_c     8.62523
_cell_angle_alpha  139.30989
_cell_angle_beta   89.99435
_cell_angle_gamma  111.97496
_cell_volume       186.90549
_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 0.92433 0.84851 0.67399 1.00000
  Ag2 Ag 0.07567 0.15149 0.32601 1.00000
  Pd1 Pd 0.56816 0.62670 0.81149 1.00000
  Pd2 Pd 0.43184 0.37330 0.18851 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Pd4 Pd 0.05864 0.62693 0.81166 1.00000
  Pd5 Pd 0.94136 0.37307 0.18834 1.00000
  Pt1 Pt 0.57753 0.15513 0.30351 1.00000
  Pt2 Pt 0.42247 0.84487 0.69649 1.00000
  Pt3 Pt 0.75398 0.50796 0.01689 1.00000
  Pt4 Pt 0.24602 0.49204 0.98311 1.00000
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