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Hg3(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005651003 · Space group: P-1 (#2)

Basic Information

Formula
Hg3(Bi2Pb)2
Alex-ID
agm005651003
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.18
ų
Cell a
4.7731
Å
Cell b
6.8962
Å
Cell c
11.2723
Å
α angle
83.97
°
β angle
84.84
°
γ angle
117.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(Bi2Pb)2
Hg
3.00 · 33.3%
Bi
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
0.1009
eV/atom
Corrected total energy
-23.1150
eV
Raw total energy
-23.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1359
eV
DOS at Fermi level
2.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1048_spg2

Decomposition

Hg Bi Pb

Computed at

2023-06-27 05:32:55.754887

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: agm005651003).

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 agm005651003
data_agm005651003
_cell_length_a     4.77311
_cell_length_b     6.89623
_cell_length_c     11.27230
_cell_angle_alpha  83.96546
_cell_angle_beta   84.84112
_cell_angle_gamma  117.51933
_cell_volume       323.17918
_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 0.37217 0.84526 0.68357 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.62783 0.15474 0.31643 1.00000
  Bi1 Bi 0.74891 0.52719 0.08766 1.00000
  Bi2 Bi 0.15925 0.25478 0.52567 1.00000
  Bi3 Bi 0.84075 0.74522 0.47433 1.00000
  Bi4 Bi 0.25109 0.47281 0.91234 1.00000
  Pb1 Pb 0.31086 0.64624 0.29907 1.00000
  Pb2 Pb 0.68914 0.35376 0.70093 1.00000
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