Navigation

HEAS Data Platform · Materials Science Database

Hg6Bi8Pb

Alexandria ALEX

Alex-ID: agm073022641 · Space group: C2/m (#12)

Basic Information

Formula
Hg6Bi8Pb
Alex-ID
agm073022641
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
488.27
ų
Cell a
7.5808
Å
Cell b
7.5808
Å
Cell c
9.0395
Å
α angle
80.66
°
β angle
80.66
°
γ angle
73.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6Bi8Pb
Hg
6.00 · 40.0%
Bi
8.00 · 53.3%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-35.0270
eV
Raw total energy
-35.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
6.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_135_spg166

Decomposition

Hg Bi Pb

Computed at

2024-10-06 10:06:26.638344

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: agm073022641).

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 agm073022641
data_agm073022641
_cell_length_a     7.58080
_cell_length_b     7.58080
_cell_length_c     9.03952
_cell_angle_alpha  80.65656
_cell_angle_beta   80.65656
_cell_angle_gamma  73.71366
_cell_volume       488.26986
_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 0.67820 0.35330 0.82895 1.00000
  Hg2 Hg 0.35330 0.67820 0.82895 1.00000
  Hg3 Hg 0.69146 0.69146 0.49712 1.00000
  Hg4 Hg 0.32180 0.64670 0.17105 1.00000
  Hg5 Hg 0.64670 0.32180 0.17105 1.00000
  Hg6 Hg 0.30855 0.30855 0.50288 1.00000
  Bi1 Bi 0.86403 0.86403 0.70236 1.00000
  Bi2 Bi 0.13597 0.13597 0.29764 1.00000
  Bi3 Bi 0.57186 0.93846 0.15855 1.00000
  Bi4 Bi 0.74656 0.25344 0.50000 1.00000
  Bi5 Bi 0.06154 0.42814 0.84145 1.00000
  Bi6 Bi 0.42814 0.06154 0.84145 1.00000
  Bi7 Bi 0.25344 0.74656 0.50000 1.00000
  Bi8 Bi 0.93846 0.57186 0.15855 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link