Navigation

HEAS Data Platform · Materials Science Database

Hg(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005906293 · Space group: P1 (#1)

Basic Information

Formula
Hg(Pd2Au)2
Alex-ID
agm005906293
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.88
ų
Cell a
7.1373
Å
Cell b
7.0496
Å
Cell c
6.8096
Å
α angle
116.25
°
β angle
119.64
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Pd2Au)2
Hg
2.00 · 14.3%
Pd
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-55.2278
eV
Raw total energy
-55.2278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
11.3342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1448_spg24

Decomposition

PdAu Hg2Pd7 HgPd2Au

Computed at

2023-10-14 16:11:42

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: agm005906293).

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 agm005906293
data_agm005906293
_cell_length_a     7.13731
_cell_length_b     7.04960
_cell_length_c     6.80964
_cell_angle_alpha  116.25119
_cell_angle_beta   119.64264
_cell_angle_gamma  93.67154
_cell_volume       248.87832
_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 0.39753 0.88715 0.51483 1.00000
  Hg2 Hg 0.00136 0.95546 0.99201 1.00000
  Pd1 Pd 0.82432 0.06287 0.60778 1.00000
  Pd2 Pd 0.57045 0.65635 0.75447 1.00000
  Pd3 Pd 0.47156 0.21710 0.38997 1.00000
  Pd4 Pd 0.73602 0.13110 0.19064 1.00000
  Pd5 Pd 0.94173 0.50318 0.77269 1.00000
  Pd6 Pd 0.93673 0.80524 0.28508 1.00000
  Pd7 Pd 0.15499 0.42305 0.19208 1.00000
  Pd8 Pd 0.28781 0.10841 0.87570 1.00000
  Au1 Au 0.64605 0.57020 0.35690 1.00000
  Au2 Au 0.19775 0.31167 0.58767 1.00000
  Au3 Au 0.68302 0.35205 0.92911 1.00000
  Au4 Au 0.40066 0.76616 0.05107 1.00000
Get direct link