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Ag4PdAu15

Alexandria ALEX

Alex-ID: agm078065849 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ag4PdAu15
Alex-ID
agm078065849
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
356.24
ų
Cell a
4.1749
Å
Cell b
4.1749
Å
Cell c
20.4386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4PdAu15
Ag
4.00 · 20.0%
Pd
1.00 · 5.0%
Au
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-66.7323
eV
Raw total energy
-66.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

AgPdAu2 Ag2PdAu AgAu6

Computed at

2025-01-10 01:16:28

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: agm078065849).

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 agm078065849
data_agm078065849
_cell_length_a     4.17488
_cell_length_b     4.17488
_cell_length_c     20.43863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.23700
_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 0.19772 1.00000
  Ag2 Ag 0.50000 0.50000 0.80228 1.00000
  Ag3 Ag 0.50000 0.50000 0.39945 1.00000
  Ag4 Ag 0.50000 0.50000 0.60055 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.09761 1.00000
  Au2 Au 0.50000 0.00000 0.90239 1.00000
  Au3 Au 0.00000 0.50000 0.09761 1.00000
  Au4 Au 0.00000 0.50000 0.90239 1.00000
  Au5 Au 0.50000 0.00000 0.29881 1.00000
  Au6 Au 0.50000 0.00000 0.70119 1.00000
  Au7 Au 0.00000 0.50000 0.29881 1.00000
  Au8 Au 0.00000 0.50000 0.70119 1.00000
  Au9 Au 0.50000 0.00000 0.50000 1.00000
  Au10 Au 0.00000 0.50000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.19822 1.00000
  Au12 Au 0.00000 0.00000 0.80178 1.00000
  Au13 Au 0.00000 0.00000 0.39938 1.00000
  Au14 Au 0.00000 0.00000 0.60062 1.00000
  Au15 Au 0.00000 0.00000 0.00000 1.00000
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