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Cd3PdAu4

Alexandria ALEX

Alex-ID: agm003551663 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd3PdAu4
Alex-ID
agm003551663
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.25
ų
Cell a
4.2445
Å
Cell b
4.2419
Å
Cell c
10.6070
Å
α angle
126.71
°
β angle
101.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3PdAu4
Cd
3.00 · 37.5%
Pd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.1948
eV/atom
Corrected total energy
-22.6316
eV
Raw total energy
-22.6316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.1712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CdPdAu2 Cd2Au3 CdPd

Computed at

2022-03-22 22:45:48.310294

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: agm003551663).

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 agm003551663
data_agm003551663
_cell_length_a     4.24448
_cell_length_b     4.24194
_cell_length_c     10.60705
_cell_angle_alpha  126.71444
_cell_angle_beta   101.54153
_cell_angle_gamma  90.00000
_cell_volume       148.24756
_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 0.00000 1.00000
  Cd2 Cd 0.25347 0.26039 0.50694 1.00000
  Cd3 Cd 0.74653 0.73961 0.49306 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.62275 0.86798 0.24550 1.00000
  Au2 Au 0.37725 0.13202 0.75450 1.00000
  Au3 Au 0.87693 0.63155 0.75387 1.00000
  Au4 Au 0.12307 0.36845 0.24613 1.00000
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