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Cd2Pd2Au5

Alexandria ALEX

Alex-ID: agm003313630 · Space group: P-6m2 (#187)

Basic Information

Formula
Cd2Pd2Au5
Alex-ID
agm003313630
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
327.35
ų
Cell a
4.7132
Å
Cell b
8.1457
Å
Cell c
9.7386
Å
α angle
114.72
°
β angle
104.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pd2Au5
Cd
4.00 · 22.2%
Pd
4.00 · 22.2%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-59.3912
eV
Raw total energy
-59.3912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_200_spg38

Decomposition

CdPdAu2 Au

Computed at

2022-01-20 14:48:57.501414

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: agm003313630).

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 agm003313630
data_agm003313630
_cell_length_a     4.71322
_cell_length_b     8.14573
_cell_length_c     9.73861
_cell_angle_alpha  114.72217
_cell_angle_beta   104.00380
_cell_angle_gamma  90.00000
_cell_volume       327.34866
_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 0.87061 0.00000 1.00000
  Cd2 Cd 0.50000 0.37061 0.00000 1.00000
  Cd3 Cd 0.25003 0.45428 0.50000 1.00000
  Cd4 Cd 0.74997 0.95428 0.50000 1.00000
  Pd1 Pd 0.08552 0.62279 0.17096 1.00000
  Pd2 Pd 0.91448 0.45183 0.82904 1.00000
  Pd3 Pd 0.58544 0.12279 0.17096 1.00000
  Pd4 Pd 0.41456 0.95183 0.82904 1.00000
  Au1 Au 0.41647 0.62022 0.83304 1.00000
  Au2 Au 0.58353 0.78718 0.16696 1.00000
  Au3 Au 0.91657 0.12022 0.83304 1.00000
  Au4 Au 0.08343 0.28718 0.16696 1.00000
  Au5 Au 0.16477 0.03528 0.32944 1.00000
  Au6 Au 0.83523 0.70583 0.67056 1.00000
  Au7 Au 0.66468 0.53528 0.32944 1.00000
  Au8 Au 0.33532 0.20583 0.67056 1.00000
  Au9 Au 0.24992 0.78799 0.50000 1.00000
  Au10 Au 0.75008 0.28799 0.50000 1.00000
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