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Cd6PdAu

Alexandria ALEX

Alex-ID: agm005759745 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Cd6PdAu
Alex-ID
agm005759745
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
160.13
ų
Cell a
4.7068
Å
Cell b
6.2882
Å
Cell c
6.2882
Å
α angle
120.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6PdAu
Cd
6.00 · 75.0%
Pd
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-15.2586
eV
Raw total energy
-15.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Cd9Pd2 Cd3Au2

Computed at

2023-07-25 01:49:02.850342

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: agm005759745).

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 agm005759745
data_agm005759745
_cell_length_a     4.70676
_cell_length_b     6.28815
_cell_length_c     6.28815
_cell_angle_alpha  120.63513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.13401
_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 0.57710 0.90408 1.00000
  Cd2 Cd 0.00000 0.09592 0.42290 1.00000
  Cd3 Cd 0.00000 0.57464 0.42536 1.00000
  Cd4 Cd 0.50000 0.91873 0.58618 1.00000
  Cd5 Cd 0.50000 0.41382 0.08127 1.00000
  Cd6 Cd 0.50000 0.92011 0.07989 1.00000
  Pd1 Pd 0.50000 0.41582 0.58418 1.00000
  Au1 Au 0.00000 0.08386 0.91614 1.00000
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