Navigation

HEAS Data Platform · Materials Science Database

Cd2PdAu2

Alexandria ALEX

Alex-ID: agm005823979 · Space group: C2/c (#15)

Basic Information

Formula
Cd2PdAu2
Alex-ID
agm005823979
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
183.25
ų
Cell a
5.2126
Å
Cell b
5.6514
Å
Cell c
7.7245
Å
α angle
67.83
°
β angle
70.28
°
γ angle
62.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PdAu2
Cd
4.00 · 40.0%
Pd
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-29.4849
eV
Raw total energy
-29.4849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1061
eV
DOS at Fermi level
3.4556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_68_spg15

Decomposition

CdPdAu2 Cd2Au3 CdPd

Computed at

2023-08-04 04:56:03.667883

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: agm005823979).

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 agm005823979
data_agm005823979
_cell_length_a     5.21264
_cell_length_b     5.65138
_cell_length_c     7.72452
_cell_angle_alpha  67.83486
_cell_angle_beta   70.28091
_cell_angle_gamma  62.53645
_cell_volume       183.25364
_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 0.54130 0.76110 0.85464 1.00000
  Cd2 Cd 0.84296 0.26110 0.35464 1.00000
  Cd3 Cd 0.45870 0.23890 0.14536 1.00000
  Cd4 Cd 0.15704 0.73890 0.64536 1.00000
  Pd1 Pd 0.32783 0.75000 0.25000 1.00000
  Pd2 Pd 0.67217 0.25000 0.75000 1.00000
  Au1 Au 0.26056 0.24929 0.54912 1.00000
  Au2 Au 0.05897 0.25071 0.95088 1.00000
  Au3 Au 0.73944 0.75071 0.45088 1.00000
  Au4 Au 0.94103 0.74929 0.04912 1.00000
Get direct link