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Y3Cd3PdAu2

Alexandria ALEX

Alex-ID: agm034662369 · Space group: P-62m (#189)

Basic Information

Formula
Y3Cd3PdAu2
Alex-ID
agm034662369
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
204.53
ų
Cell a
7.6599
Å
Cell b
7.6599
Å
Cell c
4.0252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cd3PdAu2
Y
3.00 · 33.3%
Cd
3.00 · 33.3%
Pd
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.6769
eV/atom
Corrected total energy
-39.9997
eV
Raw total energy
-39.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

YCdAu YCdPd

Computed at

2024-09-25 06:17:47.340147

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: agm034662369).

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 agm034662369
data_agm034662369
_cell_length_a     7.65989
_cell_length_b     7.65989
_cell_length_c     4.02517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.53120
_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
  Y1 Y 0.59587 0.59587 0.50000 1.00000
  Y2 Y 0.40413 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.40413 0.50000 1.00000
  Cd1 Cd 0.00000 0.74951 0.00000 1.00000
  Cd2 Cd 0.74951 0.00000 0.00000 1.00000
  Cd3 Cd 0.25049 0.25049 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
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