Navigation

HEAS Data Platform · Materials Science Database

Cd6Pd2Au

Alexandria ALEX

Alex-ID: agm005643547 · Space group: C2/m (#12)

Basic Information

Formula
Cd6Pd2Au
Alex-ID
agm005643547
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.16
ų
Cell a
4.2803
Å
Cell b
5.1162
Å
Cell c
9.0322
Å
α angle
74.95
°
β angle
90.00
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Pd2Au
Cd
6.00 · 66.7%
Pd
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-21.1194
eV
Raw total energy
-21.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Cd2Pd Cd9Pd2 Cd4PdAu2

Computed at

2023-07-09 04:01:49.174234

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: agm005643547).

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 agm005643547
data_agm005643547
_cell_length_a     4.28031
_cell_length_b     5.11619
_cell_length_c     9.03224
_cell_angle_alpha  74.95303
_cell_angle_beta   90.00014
_cell_angle_gamma  114.72786
_cell_volume       172.16411
_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 0.66951 0.33902 0.93993 1.00000
  Cd2 Cd 0.33049 0.66098 0.06007 1.00000
  Cd3 Cd 0.00079 0.00157 0.17884 1.00000
  Cd4 Cd 0.33465 0.66930 0.39585 1.00000
  Cd5 Cd 0.99921 0.99843 0.82116 1.00000
  Cd6 Cd 0.66535 0.33070 0.60415 1.00000
  Pd1 Pd 0.32862 0.65724 0.72652 1.00000
  Pd2 Pd 0.67138 0.34276 0.27348 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
Get direct link