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Hg2Pd4Au5

Alexandria ALEX

Alex-ID: agm029639042 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Pd4Au5
Alex-ID
agm029639042
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.55
ų
Cell a
4.9507
Å
Cell b
4.9507
Å
Cell c
10.7560
Å
α angle
74.15
°
β angle
105.85
°
γ angle
130.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pd4Au5
Hg
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-38.8759
eV
Raw total energy
-38.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1411_spg12

Decomposition

PdAu3 HgPd2Au Hg2(PdAu)3

Computed at

2025-01-15 22:38:42

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: agm029639042).

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 agm029639042
data_agm029639042
_cell_length_a     4.95067
_cell_length_b     4.95067
_cell_length_c     10.75595
_cell_angle_alpha  74.14970
_cell_angle_beta   105.85030
_cell_angle_gamma  130.00185
_cell_volume       192.55056
_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 0.05256 0.94744 0.32231 1.00000
  Hg2 Hg 0.94744 0.05256 0.67769 1.00000
  Pd1 Pd 0.22536 0.77464 0.59271 1.00000
  Pd2 Pd 0.77464 0.22536 0.40729 1.00000
  Pd3 Pd 0.32420 0.67580 0.22673 1.00000
  Pd4 Pd 0.67580 0.32420 0.77327 1.00000
  Au1 Au 0.59758 0.40242 0.13692 1.00000
  Au2 Au 0.40242 0.59758 0.86308 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.86431 0.13569 0.04543 1.00000
  Au5 Au 0.13569 0.86431 0.95457 1.00000
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