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Ag3Pd

Alexandria ALEX

Alex-ID: agm054906970 · Space group: P-1 (#2)

Basic Information

Formula
Ag3Pd
Alex-ID
agm054906970
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.35
ų
Cell a
5.0199
Å
Cell b
6.4736
Å
Cell c
6.4857
Å
α angle
83.94
°
β angle
82.41
°
γ angle
82.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Pd
Ag
9.00 · 75.0%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.0285
eV/atom
Corrected total energy
-41.5823
eV
Raw total energy
-41.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5488_spg2

Decomposition

Ag3Pd

Computed at

2025-03-02 00:27:28

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: agm054906970).

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 agm054906970
data_agm054906970
_cell_length_a     5.01992
_cell_length_b     6.47359
_cell_length_c     6.48571
_cell_angle_alpha  83.93835
_cell_angle_beta   82.40735
_cell_angle_gamma  82.63196
_cell_volume       206.34806
_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 0.24972 0.58862 0.91540 1.00000
  Ag2 Ag 0.75028 0.41138 0.08460 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.49523 0.16395 0.83202 1.00000
  Ag5 Ag 0.99631 0.32693 0.66735 1.00000
  Ag6 Ag 0.75394 0.75485 0.74669 1.00000
  Ag7 Ag 0.50477 0.83605 0.16798 1.00000
  Ag8 Ag 0.24606 0.24515 0.25331 1.00000
  Ag9 Ag 0.00369 0.67307 0.33265 1.00000
  Pd1 Pd 0.25121 0.91725 0.58385 1.00000
  Pd2 Pd 0.74879 0.08275 0.41615 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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