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Ag4Pd5

Alexandria ALEX

Alex-ID: agm014800350 · Space group: C2/m (#12)

Basic Information

Formula
Ag4Pd5
Alex-ID
agm014800350
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.63
ų
Cell a
4.9587
Å
Cell b
4.9587
Å
Cell c
11.6988
Å
α angle
69.06
°
β angle
110.94
°
γ angle
146.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Pd5
Ag
4.00 · 44.4%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.0274
eV/atom
Corrected total energy
-37.6158
eV
Raw total energy
-37.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
7.5742
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B5_474_spg12

Decomposition

AgPd Pd

Computed at

2025-03-09 04:32:35

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: agm014800350).

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 agm014800350
data_agm014800350
_cell_length_a     4.95869
_cell_length_b     4.95869
_cell_length_c     11.69879
_cell_angle_alpha  69.05590
_cell_angle_beta   110.94410
_cell_angle_gamma  146.41187
_cell_volume       147.62801
_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 0.77871 0.22129 0.61239 1.00000
  Ag2 Ag 0.66340 0.33660 0.16202 1.00000
  Ag3 Ag 0.33660 0.66340 0.83798 1.00000
  Ag4 Ag 0.22129 0.77871 0.38761 1.00000
  Pd1 Pd 0.88756 0.11244 0.05962 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.11244 0.88756 0.94038 1.00000
  Pd4 Pd 0.55614 0.44386 0.72034 1.00000
  Pd5 Pd 0.44386 0.55614 0.27966 1.00000
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