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Hg2Pd3Au4

Alexandria ALEX

Alex-ID: agm005659876 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Pd3Au4
Alex-ID
agm005659876
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.69
ų
Cell a
2.9833
Å
Cell b
6.8593
Å
Cell c
8.2629
Å
α angle
97.87
°
β angle
100.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pd3Au4
Hg
2.00 · 22.2%
Pd
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-29.7445
eV
Raw total energy
-29.7445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
3.6156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

PdAu17 Hg2(PdAu)3 Hg2Pd

Computed at

2023-06-27 21:08:45.464046

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: agm005659876).

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 agm005659876
data_agm005659876
_cell_length_a     2.98325
_cell_length_b     6.85932
_cell_length_c     8.26292
_cell_angle_alpha  97.87190
_cell_angle_beta   100.40006
_cell_angle_gamma  90.00000
_cell_volume       164.68659
_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 0.65536 0.05998 0.31071 1.00000
  Hg2 Hg 0.34464 0.94002 0.68929 1.00000
  Pd1 Pd 0.10776 0.38467 0.21553 1.00000
  Pd2 Pd 0.89224 0.61533 0.78447 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.54696 0.68824 0.09392 1.00000
  Au2 Au 0.27970 0.33288 0.55940 1.00000
  Au3 Au 0.45304 0.31176 0.90608 1.00000
  Au4 Au 0.72030 0.66712 0.44060 1.00000
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