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Cd4SnPd2Au

Alexandria ALEX

Alex-ID: agm004772575 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cd4SnPd2Au
Alex-ID
agm004772575
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.22
ų
Cell a
4.1211
Å
Cell b
4.1211
Å
Cell c
10.3756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4SnPd2Au
Cd
4.00 · 50.0%
Sn
1.00 · 12.5%
Pd
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-22.2990
eV
Raw total energy
-22.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

Cd4PdAu2 Cd5SnPd6 Cd9Pd2 SnPd

Computed at

2022-07-19 09:47:01.348933

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: agm004772575).

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 agm004772575
data_agm004772575
_cell_length_a     4.12112
_cell_length_b     4.12112
_cell_length_c     10.37561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.21503
_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 0.50000 0.19287 1.00000
  Cd2 Cd 0.50000 0.00000 0.80713 1.00000
  Cd3 Cd 0.50000 0.00000 0.19287 1.00000
  Cd4 Cd 0.00000 0.50000 0.80713 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.37348 1.00000
  Pd2 Pd 0.50000 0.50000 0.62652 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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