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Hg2PbAu2

Alexandria ALEX

Alex-ID: agm005949335 · Space group: C2/c (#15)

Basic Information

Formula
Hg2PbAu2
Alex-ID
agm005949335
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.70
ų
Cell a
6.2378
Å
Cell b
7.2036
Å
Cell c
7.9270
Å
α angle
122.78
°
β angle
90.01
°
γ angle
115.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PbAu2
Hg
4.00 · 40.0%
Pb
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-21.5746
eV
Raw total energy
-21.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
2.4752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1810_spg2

Decomposition

PbAu2 Hg

Computed at

2023-08-03 10:24:27.720608

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: agm005949335).

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 agm005949335
data_agm005949335
_cell_length_a     6.23784
_cell_length_b     7.20361
_cell_length_c     7.92703
_cell_angle_alpha  122.78406
_cell_angle_beta   90.01113
_cell_angle_gamma  115.64860
_cell_volume       256.70074
_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 0.23372 0.55010 0.14981 1.00000
  Hg2 Hg 0.31598 0.55009 0.64936 1.00000
  Hg3 Hg 0.68402 0.44991 0.35064 1.00000
  Hg4 Hg 0.76627 0.44990 0.85019 1.00000
  Pb1 Pb 0.88229 0.99981 0.24987 1.00000
  Pb2 Pb 0.11770 0.00019 0.75013 1.00000
  Au1 Au 0.26294 0.90393 0.03520 1.00000
  Au2 Au 0.64118 0.90393 0.53514 1.00000
  Au3 Au 0.73706 0.09607 0.96480 1.00000
  Au4 Au 0.35881 0.09607 0.46486 1.00000
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