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Hg2Pd8Au

Alexandria ALEX

Alex-ID: agm003516144 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Pd8Au
Alex-ID
agm003516144
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.16
ų
Cell a
4.0732
Å
Cell b
6.4541
Å
Cell c
7.5142
Å
α angle
106.02
°
β angle
105.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pd8Au
Hg
2.00 · 18.2%
Pd
8.00 · 72.7%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-46.4516
eV
Raw total energy
-46.4516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

PdAu Hg2Pd7

Computed at

2022-03-17 02:20:38.662317

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: agm003516144).

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 agm003516144
data_agm003516144
_cell_length_a     4.07319
_cell_length_b     6.45407
_cell_length_c     7.51420
_cell_angle_alpha  106.02124
_cell_angle_beta   105.72575
_cell_angle_gamma  90.00000
_cell_volume       182.16089
_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 0.77541 0.35317 0.55083 1.00000
  Hg2 Hg 0.22459 0.64683 0.44917 1.00000
  Pd1 Pd 0.41090 0.54672 0.82179 1.00000
  Pd2 Pd 0.67854 0.90771 0.35708 1.00000
  Pd3 Pd 0.86385 0.82091 0.72771 1.00000
  Pd4 Pd 0.95748 0.27472 0.91496 1.00000
  Pd5 Pd 0.13615 0.17909 0.27229 1.00000
  Pd6 Pd 0.32146 0.09229 0.64292 1.00000
  Pd7 Pd 0.58910 0.45328 0.17821 1.00000
  Pd8 Pd 0.04252 0.72528 0.08504 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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