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CdSn2Pd5

Alexandria ALEX

Alex-ID: agm005962499 · Space group: I4/mmm (#139)

Basic Information

Formula
CdSn2Pd5
Alex-ID
agm005962499
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.97
ų
Cell a
4.8585
Å
Cell b
4.8585
Å
Cell c
6.8530
Å
α angle
110.76
°
β angle
110.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn2Pd5
Cd
1.00 · 12.5%
Sn
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-38.0333
eV
Raw total energy
-38.0332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

SnPd2 CdPd

Computed at

2023-09-03 11:38:29

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: agm005962499).

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 agm005962499
data_agm005962499
_cell_length_a     4.85848
_cell_length_b     4.85848
_cell_length_c     6.85297
_cell_angle_alpha  110.76157
_cell_angle_beta   110.76156
_cell_angle_gamma  89.99998
_cell_volume       139.96823
_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 0.73792 0.73792 0.47585 1.00000
  Sn2 Sn 0.26208 0.26208 0.52415 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.87306 0.37306 0.74612 1.00000
  Pd3 Pd 0.37306 0.87306 0.74612 1.00000
  Pd4 Pd 0.12694 0.62694 0.25388 1.00000
  Pd5 Pd 0.62694 0.12694 0.25388 1.00000
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