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Cd(Ag4Pd)2

Alexandria ALEX

Alex-ID: agm003514873 · Space group: C2/m (#12)

Basic Information

Formula
Cd(Ag4Pd)2
Alex-ID
agm003514873
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.51
ų
Cell a
4.9742
Å
Cell b
7.5620
Å
Cell c
8.1912
Å
α angle
62.51
°
β angle
72.52
°
γ angle
49.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Ag4Pd)2
Cd
1.00 · 9.1%
Ag
8.00 · 72.7%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-33.1769
eV
Raw total energy
-33.1769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
2.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

Ag3Pd Cd3AgPd4 Ag

Computed at

2022-03-17 01:23:13.857149

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: agm003514873).

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 agm003514873
data_agm003514873
_cell_length_a     4.97417
_cell_length_b     7.56201
_cell_length_c     8.19124
_cell_angle_alpha  62.51017
_cell_angle_beta   72.51740
_cell_angle_gamma  49.39600
_cell_volume       207.51399
_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
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.76885 0.09549 0.29452 1.00000
  Ag2 Ag 0.76885 0.39001 0.70548 1.00000
  Ag3 Ag 0.30762 0.43960 0.00000 1.00000
  Ag4 Ag 0.50000 0.81059 0.37882 1.00000
  Ag5 Ag 0.50000 0.18941 0.62118 1.00000
  Ag6 Ag 0.69238 0.56040 1.00000 1.00000
  Ag7 Ag 0.23115 0.60999 0.29452 1.00000
  Ag8 Ag 0.23115 0.90451 0.70548 1.00000
  Pd1 Pd 0.00000 0.32289 0.35423 1.00000
  Pd2 Pd 1.00000 0.67711 0.64577 1.00000
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