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Hg3BiPb2

Alexandria ALEX

Alex-ID: agm005602140 · Space group: C2/c (#15)

Basic Information

Formula
Hg3BiPb2
Alex-ID
agm005602140
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
347.44
ų
Cell a
6.1342
Å
Cell b
6.1342
Å
Cell c
27.8683
Å
α angle
37.75
°
β angle
37.75
°
γ angle
63.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3BiPb2
Hg
6.00 · 50.0%
Bi
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-23.7921
eV
Raw total energy
-23.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

Hg Bi Pb

Computed at

2023-08-18 12:12:52.268195

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: agm005602140).

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 agm005602140
data_agm005602140
_cell_length_a     6.13416
_cell_length_b     6.13416
_cell_length_c     27.86826
_cell_angle_alpha  37.74675
_cell_angle_beta   37.74675
_cell_angle_gamma  63.24688
_cell_volume       347.44436
_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 0.90380 0.34807 0.38868 1.00000
  Hg2 Hg 0.15193 0.59620 0.11132 1.00000
  Hg3 Hg 0.09620 0.65193 0.61132 1.00000
  Hg4 Hg 0.84807 0.40380 0.88868 1.00000
  Hg5 Hg 0.73415 0.76585 0.75000 1.00000
  Hg6 Hg 0.26585 0.23415 0.25000 1.00000
  Bi1 Bi 0.25347 0.24653 0.75000 1.00000
  Bi2 Bi 0.74653 0.75347 0.25000 1.00000
  Pb1 Pb 0.28235 0.81692 0.94202 1.00000
  Pb2 Pb 0.68308 0.21765 0.55798 1.00000
  Pb3 Pb 0.71765 0.18308 0.05798 1.00000
  Pb4 Pb 0.31692 0.78235 0.44202 1.00000
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