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CdPd(CN)6

Alexandria ALEX

Alex-ID: agm005290769 · Space group: Fm-3m (#225)

Basic Information

Formula
CdPd(CN)6
Alex-ID
agm005290769
Elements
4
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
338.21
ų
Cell a
7.8205
Å
Cell b
7.8205
Å
Cell c
7.8205
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd(CN)6
Cd
1.00 · 7.1%
Pd
1.00 · 7.1%
C
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3711
eV/atom
Formation energy
0.3133
eV/atom
Corrected total energy
-104.7879
eV
Raw total energy
-104.7879
eV

Electronic Structure

Indirect band gap
4.0155
eV
Direct band gap
4.2054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6_27_spg225

Decomposition

CdPd N2 C

Computed at

2023-05-06 14:49:51.311140

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: agm005290769).

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 agm005290769
data_agm005290769
_cell_length_a     7.82047
_cell_length_b     7.82047
_cell_length_c     7.82047
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       338.20821
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  C1 C 0.68236 0.31764 0.31764 1.00000
  C2 C 0.68236 0.68236 0.31764 1.00000
  C3 C 0.31764 0.31764 0.68236 1.00000
  C4 C 0.31764 0.68236 0.31764 1.00000
  C5 C 0.68236 0.31764 0.68236 1.00000
  C6 C 0.31764 0.68236 0.68236 1.00000
  N1 N 0.78757 0.21243 0.78757 1.00000
  N2 N 0.21243 0.78757 0.78757 1.00000
  N3 N 0.78757 0.78757 0.21243 1.00000
  N4 N 0.21243 0.21243 0.78757 1.00000
  N5 N 0.78757 0.21243 0.21243 1.00000
  N6 N 0.21243 0.78757 0.21243 1.00000
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