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Hg2Pd12Au5

Alexandria ALEX

Alex-ID: agm005648885 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Pd12Au5
Alex-ID
agm005648885
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.14
ų
Cell a
5.6611
Å
Cell b
6.9541
Å
Cell c
9.2445
Å
α angle
107.29
°
β angle
107.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Pd12Au5
Hg
2.00 · 10.5%
Pd
12.00 · 63.2%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-78.8738
eV
Raw total energy
-78.8738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PdAu Hg2Pd7

Computed at

2023-06-26 02:44:00.912047

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: agm005648885).

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 agm005648885
data_agm005648885
_cell_length_a     5.66111
_cell_length_b     6.95409
_cell_length_c     9.24453
_cell_angle_alpha  107.28972
_cell_angle_beta   107.82960
_cell_angle_gamma  90.00000
_cell_volume       329.14123
_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 0.75492 1.00000 0.00000 1.00000
  Hg2 Hg 0.24508 0.00000 1.00000 1.00000
  Pd1 Pd 0.84931 0.91448 0.69861 1.00000
  Pd2 Pd 0.44375 0.79366 0.39230 1.00000
  Pd3 Pd 0.94855 0.79366 0.39230 1.00000
  Pd4 Pd 0.36339 0.39018 0.20871 1.00000
  Pd5 Pd 0.84532 0.39018 0.20871 1.00000
  Pd6 Pd 0.54931 0.69017 0.09862 1.00000
  Pd7 Pd 0.45069 0.30983 0.90138 1.00000
  Pd8 Pd 0.63661 0.60982 0.79129 1.00000
  Pd9 Pd 0.15468 0.60982 0.79129 1.00000
  Pd10 Pd 0.55625 0.20634 0.60770 1.00000
  Pd11 Pd 0.05145 0.20634 0.60770 1.00000
  Pd12 Pd 0.15069 0.08552 0.30139 1.00000
  Au1 Au 0.75314 0.50650 0.50627 1.00000
  Au2 Au 0.65578 0.09079 0.31157 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.34422 0.90921 0.68843 1.00000
  Au5 Au 0.24686 0.49350 0.49373 1.00000
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