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CdSn4Pd

Alexandria ALEX

Alex-ID: agm005766735 · Space group: Fddd (#70)

Basic Information

Formula
CdSn4Pd
Alex-ID
agm005766735
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
313.56
ų
Cell a
6.9116
Å
Cell b
6.9116
Å
Cell c
8.0459
Å
α angle
112.58
°
β angle
112.58
°
γ angle
95.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn4Pd
Cd
2.00 · 16.7%
Sn
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-45.8780
eV
Raw total energy
-45.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
4.8517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

CdSn5Pd3 Cd Sn

Computed at

2023-07-31 01:56:45.203012

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: agm005766735).

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 agm005766735
data_agm005766735
_cell_length_a     6.91157
_cell_length_b     6.91156
_cell_length_c     8.04586
_cell_angle_alpha  112.57937
_cell_angle_beta   112.57842
_cell_angle_gamma  95.75126
_cell_volume       313.56062
_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 0.87495 0.62505 0.75000 1.00000
  Cd2 Cd 0.12505 0.37495 0.25000 1.00000
  Sn1 Sn 0.50218 0.77975 0.51392 1.00000
  Sn2 Sn 0.72025 0.99782 0.98608 1.00000
  Sn3 Sn 0.98943 0.76642 0.48594 1.00000
  Sn4 Sn 0.73358 0.51056 0.01406 1.00000
  Sn5 Sn 0.49782 0.22025 0.48608 1.00000
  Sn6 Sn 0.01057 0.23358 0.51406 1.00000
  Sn7 Sn 0.27975 0.00218 0.01392 1.00000
  Sn8 Sn 0.26642 0.48944 0.98594 1.00000
  Pd1 Pd 0.37480 0.12519 0.75000 1.00000
  Pd2 Pd 0.62520 0.87481 0.25000 1.00000
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