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Al(AgPd2)4

Alexandria ALEX

Alex-ID: agm097421908 · Space group: Pm (#6)

Basic Information

Formula
Al(AgPd2)4
Alex-ID
agm097421908
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
217.90
ų
Cell a
7.3226
Å
Cell b
4.6285
Å
Cell c
7.4302
Å
α angle
90.00
°
β angle
120.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(AgPd2)4
Al
1.00 · 7.7%
Ag
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-58.0551
eV
Raw total energy
-58.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1200_spg6

Decomposition

Al3Pd7 AlPd5 AgPd

Computed at

2025-06-02 09:02:13

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: agm097421908).

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 agm097421908
data_agm097421908
_cell_length_a     7.32265
_cell_length_b     4.62851
_cell_length_c     7.43023
_cell_angle_alpha  90.00000
_cell_angle_beta   120.08665
_cell_angle_gamma  90.00000
_cell_volume       217.90258
_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
  Al1 Al 0.87723 0.00000 0.88225 1.00000
  Ag1 Ag 0.07193 0.50000 0.14379 1.00000
  Ag2 Ag 0.38231 0.50000 0.00701 1.00000
  Ag3 Ag 0.51826 0.50000 0.42599 1.00000
  Ag4 Ag 0.21183 0.50000 0.56482 1.00000
  Pd1 Pd 0.61952 0.00000 0.04563 1.00000
  Pd2 Pd 0.31032 0.00000 0.17994 1.00000
  Pd3 Pd 0.46582 0.00000 0.61847 1.00000
  Pd4 Pd 0.93947 0.50000 0.71792 1.00000
  Pd5 Pd 0.02795 0.00000 0.32581 1.00000
  Pd6 Pd 0.75054 0.00000 0.47055 1.00000
  Pd7 Pd 0.65321 0.50000 0.85562 1.00000
  Pd8 Pd 0.17161 0.00000 0.76221 1.00000
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