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Cd2Pd5Au4

Alexandria ALEX

Alex-ID: agm005654090 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cd2Pd5Au4
Alex-ID
agm005654090
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
385.65
ų
Cell a
2.9898
Å
Cell b
6.9546
Å
Cell c
18.5471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pd5Au4
Cd
4.00 · 18.2%
Pd
10.00 · 45.5%
Au
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1671
eV/atom
Corrected total energy
-85.5184
eV
Raw total energy
-85.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.1885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_771_spg10

Decomposition

PdAu2 CdPd2Au

Computed at

2023-06-22 08:35:55.958401

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: agm005654090).

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 agm005654090
data_agm005654090
_cell_length_a     2.98980
_cell_length_b     6.95459
_cell_length_c     18.54715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.64742
_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 0.50000 0.38121 0.28061 1.00000
  Cd2 Cd 0.50000 0.61879 0.71939 1.00000
  Cd3 Cd 0.50000 0.88121 0.21939 1.00000
  Cd4 Cd 0.50000 0.11879 0.78061 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.20189 0.17147 1.00000
  Pd4 Pd 0.00000 0.79811 0.82853 1.00000
  Pd5 Pd 0.00000 0.70189 0.32853 1.00000
  Pd6 Pd 0.00000 0.29811 0.67147 1.00000
  Pd7 Pd 0.00000 0.35103 0.41131 1.00000
  Pd8 Pd 0.00000 0.64897 0.58869 1.00000
  Pd9 Pd 0.00000 0.85103 0.08869 1.00000
  Pd10 Pd 0.00000 0.14897 0.91131 1.00000
  Au1 Au 0.50000 0.32506 0.54185 1.00000
  Au2 Au 0.50000 0.67494 0.45815 1.00000
  Au3 Au 0.50000 0.82506 0.95815 1.00000
  Au4 Au 0.50000 0.17494 0.04185 1.00000
  Au5 Au 0.50000 0.47056 0.86843 1.00000
  Au6 Au 0.50000 0.52944 0.13157 1.00000
  Au7 Au 0.50000 0.97056 0.63157 1.00000
  Au8 Au 0.50000 0.02944 0.36843 1.00000
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