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CdSnPd6

Alexandria ALEX

Alex-ID: agm005759504 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CdSnPd6
Alex-ID
agm005759504
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.19
ų
Cell a
4.0428
Å
Cell b
5.6966
Å
Cell c
5.6966
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnPd6
Cd
1.00 · 12.5%
Sn
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-39.0770
eV
Raw total energy
-39.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.8300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

CdPd2 Cd2Pd7 SnPd3

Computed at

2023-07-25 01:04:27.256132

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: agm005759504).

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 agm005759504
data_agm005759504
_cell_length_a     4.04279
_cell_length_b     5.69661
_cell_length_c     5.69661
_cell_angle_alpha  90.01918
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.19401
_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
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.25251 0.25251 1.00000
  Pd4 Pd 0.00000 0.74749 0.74749 1.00000
  Pd5 Pd 0.00000 0.74776 0.25224 1.00000
  Pd6 Pd 0.00000 0.25224 0.74776 1.00000
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