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AgPdPt

Alexandria ALEX

Alex-ID: agm017017504 · Space group: P4/nmm (#129)

Basic Information

Formula
AgPdPt
Alex-ID
agm017017504
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
97.19
ų
Cell a
2.8162
Å
Cell b
2.8162
Å
Cell c
12.2549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPdPt
Ag
2.00 · 33.3%
Pd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-28.3076
eV
Raw total energy
-28.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
9.4102
Total magnetisation
0.0433
μB

Additional Information

Prototype ID

ABC_10886_spg12

Decomposition

Ag2PdPt AgPd Pd2Pt3

Computed at

2025-04-15 02:15:14

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: agm017017504).

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 agm017017504
data_agm017017504
_cell_length_a     2.81621
_cell_length_b     2.81621
_cell_length_c     12.25491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.19427
_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 0.00000 0.41082 1.00000
  Ag2 Ag 0.00000 0.50000 0.58918 1.00000
  Pd1 Pd 0.50000 0.00000 0.75830 1.00000
  Pd2 Pd 0.00000 0.50000 0.24170 1.00000
  Pt1 Pt 0.50000 0.00000 0.08046 1.00000
  Pt2 Pt 0.00000 0.50000 0.91954 1.00000
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