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Hg3(PdAu)4

Alexandria ALEX

Alex-ID: agm005709343 · Space group: Immm (#71)

Basic Information

Formula
Hg3(PdAu)4
Alex-ID
agm005709343
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.03
ų
Cell a
3.0518
Å
Cell b
3.9651
Å
Cell c
16.3959
Å
α angle
96.97
°
β angle
95.48
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(PdAu)4
Hg
3.00 · 27.3%
Pd
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-35.7777
eV
Raw total energy
-35.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
2.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PdAu17 Hg2(PdAu)3 Hg2Pd

Computed at

2023-07-02 01:27:37.482502

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: agm005709343).

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 agm005709343
data_agm005709343
_cell_length_a     3.05180
_cell_length_b     3.96509
_cell_length_c     16.39590
_cell_angle_alpha  96.97066
_cell_angle_beta   95.47598
_cell_angle_gamma  89.85585
_cell_volume       196.02766
_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 0.63784 0.63764 0.27623 1.00000
  Hg2 Hg 0.36212 0.36238 0.72377 1.00000
  Hg3 Hg 0.00001 0.00001 0.99999 1.00000
  Pd1 Pd 0.54557 0.54546 0.09156 1.00000
  Pd2 Pd 0.45443 0.45455 0.90841 1.00000
  Pd3 Pd 0.81786 0.81786 0.63501 1.00000
  Pd4 Pd 0.18209 0.18218 0.36501 1.00000
  Au1 Au 0.09030 0.08935 0.18001 1.00000
  Au2 Au 0.27203 0.27222 0.54406 1.00000
  Au3 Au 0.72791 0.72782 0.45597 1.00000
  Au4 Au 0.90969 0.91066 0.81997 1.00000
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