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HgPd8Au5

Alexandria ALEX

Alex-ID: agm006116741 · Space group: C2 (#5)

Basic Information

Formula
HgPd8Au5
Alex-ID
agm006116741
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
246.34
ų
Cell a
9.4412
Å
Cell b
9.4412
Å
Cell c
5.3297
Å
α angle
103.73
°
β angle
103.64
°
γ angle
137.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgPd8Au5
Hg
1.00 · 7.1%
Pd
8.00 · 57.1%
Au
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-57.3439
eV
Raw total energy
-57.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_191_spg5

Decomposition

PdAu Hg2Pd7 HgPd2Au

Computed at

2023-08-11 05:46:52.412804

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: agm006116741).

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 agm006116741
data_agm006116741
_cell_length_a     9.44116
_cell_length_b     9.44116
_cell_length_c     5.32965
_cell_angle_alpha  103.73350
_cell_angle_beta   103.63911
_cell_angle_gamma  137.12723
_cell_volume       246.33990
_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
  Hg1 Hg 0.24628 0.74628 0.50000 1.00000
  Pd1 Pd 0.97598 0.71392 0.05237 1.00000
  Pd2 Pd 0.18223 0.37959 0.18150 1.00000
  Pd3 Pd 0.66504 0.90349 0.43934 1.00000
  Pd4 Pd 0.13906 0.43384 0.68943 1.00000
  Pd5 Pd 0.74441 0.44963 0.31057 1.00000
  Pd6 Pd 0.19810 0.00073 0.81851 1.00000
  Pd7 Pd 0.66154 0.92361 0.94763 1.00000
  Pd8 Pd 0.46415 0.22570 0.56066 1.00000
  Au1 Au 0.80601 0.28639 0.85374 1.00000
  Au2 Au 0.68949 0.67238 0.63562 1.00000
  Au3 Au 0.43265 0.95227 0.14626 1.00000
  Au4 Au 0.50828 0.50828 0.00000 1.00000
  Au5 Au 0.03677 0.05388 0.36438 1.00000
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