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CdSnPd4

Alexandria ALEX

Alex-ID: agm005872887 · Space group: C2/m (#12)

Basic Information

Formula
CdSnPd4
Alex-ID
agm005872887
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.41
ų
Cell a
3.8294
Å
Cell b
5.0077
Å
Cell c
6.5884
Å
α angle
105.05
°
β angle
73.10
°
γ angle
67.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnPd4
Cd
1.00 · 16.7%
Sn
1.00 · 16.7%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.3921
eV/atom
Corrected total energy
-28.0504
eV
Raw total energy
-28.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
1.5773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

SnPd3 CdPd

Computed at

2023-07-31 00:51:39.929106

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: agm005872887).

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 agm005872887
data_agm005872887
_cell_length_a     3.82942
_cell_length_b     5.00770
_cell_length_c     6.58838
_cell_angle_alpha  105.04590
_cell_angle_beta   73.10498
_cell_angle_gamma  67.52049
_cell_volume       101.41025
_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
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.83830 0.49540 0.82801 1.00000
  Pd2 Pd 0.32552 0.01257 0.33639 1.00000
  Pd3 Pd 0.16170 0.50460 0.17199 1.00000
  Pd4 Pd 0.67448 0.98743 0.66361 1.00000
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