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Hg4Pb5Au2

Alexandria ALEX

Alex-ID: agm005672963 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hg4Pb5Au2
Alex-ID
agm005672963
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
592.13
ų
Cell a
3.8122
Å
Cell b
8.4420
Å
Cell c
18.3989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Pb5Au2
Hg
8.00 · 36.4%
Pb
10.00 · 45.5%
Au
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-52.7302
eV
Raw total energy
-52.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Pb2Au Hg Pb

Computed at

2023-06-21 14:17:49.423583

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: agm005672963).

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 agm005672963
data_agm005672963
_cell_length_a     3.81225
_cell_length_b     8.44197
_cell_length_c     18.39895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       592.13161
_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 0.50000 0.28282 0.56649 1.00000
  Hg2 Hg 0.50000 0.71718 0.43351 1.00000
  Hg3 Hg 0.50000 0.78282 0.93351 1.00000
  Hg4 Hg 0.50000 0.21718 0.06649 1.00000
  Hg5 Hg 0.50000 0.41579 0.85457 1.00000
  Hg6 Hg 0.50000 0.58421 0.14543 1.00000
  Hg7 Hg 0.50000 0.91579 0.64543 1.00000
  Hg8 Hg 0.50000 0.08421 0.35457 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.28299 0.22109 1.00000
  Pb4 Pb 1.00000 0.71701 0.77891 1.00000
  Pb5 Pb 0.00000 0.78299 0.27891 1.00000
  Pb6 Pb 1.00000 0.21701 0.72109 1.00000
  Pb7 Pb 0.00000 0.38017 0.41862 1.00000
  Pb8 Pb 1.00000 0.61983 0.58138 1.00000
  Pb9 Pb 0.00000 0.88017 0.08138 1.00000
  Pb10 Pb 1.00000 0.11983 0.91862 1.00000
  Au1 Au 0.50000 0.49980 0.30387 1.00000
  Au2 Au 0.50000 0.50020 0.69613 1.00000
  Au3 Au 0.50000 0.99980 0.19613 1.00000
  Au4 Au 0.50000 0.00020 0.80387 1.00000
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