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Cd2Pd3Au

Alexandria ALEX

Alex-ID: agm017185227 · Space group: Cmmm (#65)

Basic Information

Formula
Cd2Pd3Au
Alex-ID
agm017185227
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.25
ų
Cell a
6.7901
Å
Cell b
6.7901
Å
Cell c
7.4109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pd3Au
Cd
4.00 · 33.3%
Pd
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3223
eV/atom
Corrected total energy
-45.2741
eV
Raw total energy
-45.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
4.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Cd2Pd3Au

Computed at

2025-02-02 22:48:51

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: agm017185227).

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 agm017185227
data_agm017185227
_cell_length_a     6.79012
_cell_length_b     6.79012
_cell_length_c     7.41089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.87034
_cell_volume       206.24766
_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 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33371 0.66629 0.50000 1.00000
  Cd4 Cd 0.66629 0.33371 0.50000 1.00000
  Pd1 Pd 0.83307 0.16693 0.74913 1.00000
  Pd2 Pd 0.50000 0.50000 0.24996 1.00000
  Pd3 Pd 0.16693 0.83307 0.25087 1.00000
  Pd4 Pd 0.83307 0.16693 0.25087 1.00000
  Pd5 Pd 0.16693 0.83307 0.74913 1.00000
  Pd6 Pd 0.50000 0.50000 0.75004 1.00000
  Au1 Au 0.33248 0.66752 0.00000 1.00000
  Au2 Au 0.66752 0.33248 0.00000 1.00000
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