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Cd6Ag2Pd3

Alexandria ALEX

Alex-ID: agm003347713 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd6Ag2Pd3
Alex-ID
agm003347713
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.78
ų
Cell a
4.2164
Å
Cell b
4.2164
Å
Cell c
13.4837
Å
α angle
99.00
°
β angle
99.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Ag2Pd3
Cd
6.00 · 54.5%
Ag
2.00 · 18.2%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-27.5029
eV
Raw total energy
-27.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_167_spg139

Decomposition

Cd2Pd CdAg3 CdPd

Computed at

2022-02-02 18:41:55.768767

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: agm003347713).

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 agm003347713
data_agm003347713
_cell_length_a     4.21641
_cell_length_b     4.21641
_cell_length_c     13.48369
_cell_angle_alpha  98.99523
_cell_angle_beta   98.99523
_cell_angle_gamma  90.00000
_cell_volume       233.78125
_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 0.06738 0.56738 0.13476 1.00000
  Cd2 Cd 0.56738 0.06738 0.13476 1.00000
  Cd3 Cd 0.93262 0.43262 0.86524 1.00000
  Cd4 Cd 0.43262 0.93262 0.86524 1.00000
  Cd5 Cd 0.76333 0.76333 0.52666 1.00000
  Cd6 Cd 0.23667 0.23667 0.47334 1.00000
  Ag1 Ag 0.34509 0.34509 0.69018 1.00000
  Ag2 Ag 0.65491 0.65491 0.30982 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.86459 0.86459 0.72918 1.00000
  Pd3 Pd 0.13541 0.13541 0.27082 1.00000
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