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Ag2Pd

Alexandria ALEX

Alex-ID: agm034931892 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Pd
Alex-ID
agm034931892
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.53
ų
Cell a
4.9615
Å
Cell b
4.9615
Å
Cell c
11.4776
Å
α angle
74.50
°
β angle
105.50
°
γ angle
131.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pd
Ag
8.00 · 66.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.0337
eV/atom
Corrected total energy
-43.9861
eV
Raw total energy
-43.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
5.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3351_spg8

Decomposition

Ag2Pd

Computed at

2025-04-15 07:42:46

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: agm034931892).

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 agm034931892
data_agm034931892
_cell_length_a     4.96147
_cell_length_b     4.96147
_cell_length_c     11.47761
_cell_angle_alpha  74.49956
_cell_angle_beta   105.50044
_cell_angle_gamma  131.09956
_cell_volume       203.52828
_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 0.33437 0.66563 0.08408 1.00000
  Ag2 Ag 0.66783 0.33217 0.41877 1.00000
  Ag3 Ag 0.99760 0.00240 0.74682 1.00000
  Ag4 Ag 0.00240 0.99760 0.25318 1.00000
  Ag5 Ag 0.33217 0.66783 0.58123 1.00000
  Ag6 Ag 0.66563 0.33437 0.91592 1.00000
  Ag7 Ag 0.33193 0.66807 0.83229 1.00000
  Ag8 Ag 0.66807 0.33193 0.16771 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.33599 0.66401 0.33472 1.00000
  Pd3 Pd 0.66401 0.33599 0.66528 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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