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Hg12Bi2Pb5

Alexandria ALEX

Alex-ID: agm005676003 · Space group: C2/m (#12)

Basic Information

Formula
Hg12Bi2Pb5
Alex-ID
agm005676003
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
548.52
ų
Cell a
3.4281
Å
Cell b
15.7345
Å
Cell c
15.7345
Å
α angle
42.17
°
β angle
104.63
°
γ angle
104.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12Bi2Pb5
Hg
12.00 · 63.2%
Bi
2.00 · 10.5%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
0.0825
eV/atom
Corrected total energy
-29.0675
eV
Raw total energy
-29.0675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
7.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_392_spg12

Decomposition

Hg Bi Pb

Computed at

2023-06-26 01:14:11.798897

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: agm005676003).

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 agm005676003
data_agm005676003
_cell_length_a     3.42813
_cell_length_b     15.73452
_cell_length_c     15.73452
_cell_angle_alpha  42.17127
_cell_angle_beta   104.62653
_cell_angle_gamma  104.62653
_cell_volume       548.52264
_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 0.08230 0.88705 0.88705 1.00000
  Hg2 Hg 0.87861 0.55005 0.04726 1.00000
  Hg3 Hg 0.87861 0.04726 0.55005 1.00000
  Hg4 Hg 0.58850 0.64833 0.13849 1.00000
  Hg5 Hg 0.58850 0.13849 0.64833 1.00000
  Hg6 Hg 0.17816 0.44079 0.44079 1.00000
  Hg7 Hg 0.82184 0.55921 0.55921 1.00000
  Hg8 Hg 0.41150 0.35167 0.86151 1.00000
  Hg9 Hg 0.41150 0.86151 0.35167 1.00000
  Hg10 Hg 0.12139 0.44995 0.95274 1.00000
  Hg11 Hg 0.12139 0.95274 0.44995 1.00000
  Hg12 Hg 0.91770 0.11295 0.11295 1.00000
  Bi1 Bi 1.00000 0.26432 0.73568 1.00000
  Bi2 Bi 0.00000 0.73568 0.26432 1.00000
  Pb1 Pb 0.54140 0.22782 0.22782 1.00000
  Pb2 Pb 0.27467 0.33407 0.33407 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.72533 0.66593 0.66593 1.00000
  Pb5 Pb 0.45860 0.77218 0.77218 1.00000
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