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CdH8Pd4Au

Alexandria ALEX

Alex-ID: agm007036282 · Space group: R3m (#160)

Basic Information

Formula
CdH8Pd4Au
Alex-ID
agm007036282
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
136.58
ų
Cell a
5.6476
Å
Cell b
5.6476
Å
Cell c
5.6476
Å
α angle
63.26
°
β angle
63.26
°
γ angle
63.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH8Pd4Au
Cd
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%
Au
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-50.3977
eV
Raw total energy
-50.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

H4Pd CdHPd3 Cd2(PdAu)3 HPd

Computed at

2025-05-27 08:29:37

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: agm007036282).

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 agm007036282
data_agm007036282
_cell_length_a     5.64757
_cell_length_b     5.64757
_cell_length_c     5.64757
_cell_angle_alpha  63.26174
_cell_angle_beta   63.26174
_cell_angle_gamma  63.26174
_cell_volume       136.57529
_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 0.61733 0.61733 0.61733 1.00000
  H1 H 0.75726 0.75726 0.17962 1.00000
  H2 H 0.17962 0.75726 0.75726 1.00000
  H3 H 0.75726 0.17962 0.75726 1.00000
  H4 H 0.76636 0.76636 0.76636 1.00000
  H5 H 0.25334 0.25334 0.77266 1.00000
  H6 H 0.77266 0.25334 0.25334 1.00000
  H7 H 0.25334 0.77266 0.25334 1.00000
  H8 H 0.25302 0.25302 0.25302 1.00000
  Pd1 Pd 0.39695 0.39695 0.39695 1.00000
  Pd2 Pd 0.00059 0.00059 0.49891 1.00000
  Pd3 Pd 0.49891 0.00059 0.00059 1.00000
  Pd4 Pd 0.00059 0.49891 0.00059 1.00000
  Au1 Au 0.00182 0.00182 0.00182 1.00000
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