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CdPdAu6

Alexandria ALEX

Alex-ID: agm090193005 · Space group: Cmmm (#65)

Basic Information

Formula
CdPdAu6
Alex-ID
agm090193005
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
143.45
ų
Cell a
6.5565
Å
Cell b
6.5565
Å
Cell c
4.1287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPdAu6
Cd
1.00 · 12.5%
Pd
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.1066
eV/atom
Corrected total energy
-26.6335
eV
Raw total energy
-26.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.6158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_390_spg12

Decomposition

CdPdAu2 Au

Computed at

2025-03-23 06:30:48

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: agm090193005).

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 agm090193005
data_agm090193005
_cell_length_a     6.55654
_cell_length_b     6.55654
_cell_length_c     4.12872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.07516
_cell_volume       143.45264
_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 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.25038 0.74962 0.50000 1.00000
  Au2 Au 0.74962 0.25038 0.50000 1.00000
  Au3 Au 0.62171 0.86962 0.00000 1.00000
  Au4 Au 0.37829 0.13038 0.00000 1.00000
  Au5 Au 0.86962 0.62171 0.00000 1.00000
  Au6 Au 0.13038 0.37829 0.00000 1.00000
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