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CdSn2Pd5

Alexandria ALEX

Alex-ID: agm003469578 · Space group: Cmcm (#63)

Basic Information

Formula
CdSn2Pd5
Alex-ID
agm003469578
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.28
ų
Cell a
2.9915
Å
Cell b
8.9566
Å
Cell c
11.5561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn2Pd5
Cd
2.00 · 12.5%
Sn
4.00 · 25.0%
Pd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3116
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-72.8279
eV
Raw total energy
-72.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.6315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_427_spg63

Decomposition

SnPd2 CdPd

Computed at

2022-02-22 18:59:00.743441

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: agm003469578).

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 agm003469578
data_agm003469578
_cell_length_a     2.99150
_cell_length_b     8.95655
_cell_length_c     11.55606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.61348
_cell_volume       305.27960
_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 0.86273 0.72546 0.75000 1.00000
  Cd2 Cd 0.13727 0.27454 0.25000 1.00000
  Sn1 Sn 0.87407 0.74814 0.48699 1.00000
  Sn2 Sn 0.87407 0.74814 0.01301 1.00000
  Sn3 Sn 0.12593 0.25186 0.51301 1.00000
  Sn4 Sn 0.12593 0.25186 0.98699 1.00000
  Pd1 Pd 0.99458 0.98915 0.87177 1.00000
  Pd2 Pd 0.99458 0.98915 0.62823 1.00000
  Pd3 Pd 0.26191 0.52383 0.38813 1.00000
  Pd4 Pd 0.26191 0.52383 0.11187 1.00000
  Pd5 Pd 0.86767 0.73535 0.25000 1.00000
  Pd6 Pd 0.13233 0.26465 0.75000 1.00000
  Pd7 Pd 0.73809 0.47617 0.61187 1.00000
  Pd8 Pd 0.73809 0.47617 0.88813 1.00000
  Pd9 Pd 0.00542 0.01085 0.12823 1.00000
  Pd10 Pd 0.00542 0.01085 0.37177 1.00000
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