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Hg2Bi7Pb12

Alexandria ALEX

Alex-ID: agm005671130 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hg2Bi7Pb12
Alex-ID
agm005671130
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
745.68
ų
Cell a
13.4753
Å
Cell b
13.4753
Å
Cell c
4.7418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Bi7Pb12
Hg
2.00 · 9.5%
Bi
7.00 · 33.3%
Pb
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-71.0249
eV
Raw total energy
-71.0249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_38_spg174

Decomposition

Hg Bi Pb

Computed at

2023-06-24 05:55:43.772423

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: agm005671130).

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 agm005671130
data_agm005671130
_cell_length_a     13.47531
_cell_length_b     13.47531
_cell_length_c     4.74183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       745.68347
_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 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.66667 0.33333 0.00000 1.00000
  Bi1 Bi 0.33333 0.66667 0.00000 1.00000
  Bi2 Bi 0.05783 0.80282 0.00000 1.00000
  Bi3 Bi 0.74499 0.94217 0.00000 1.00000
  Bi4 Bi 0.19718 0.25501 0.00000 1.00000
  Bi5 Bi 0.63403 0.54662 0.50000 1.00000
  Bi6 Bi 0.91259 0.36597 0.50000 1.00000
  Bi7 Bi 0.45338 0.08741 0.50000 1.00000
  Pb1 Pb 0.90960 0.62055 0.50000 1.00000
  Pb2 Pb 0.71095 0.09040 0.50000 1.00000
  Pb3 Pb 0.37945 0.28905 0.50000 1.00000
  Pb4 Pb 0.24804 0.80749 0.50000 1.00000
  Pb5 Pb 0.55945 0.75196 0.50000 1.00000
  Pb6 Pb 0.19251 0.44055 0.50000 1.00000
  Pb7 Pb 0.05554 0.55416 0.00000 1.00000
  Pb8 Pb 0.49862 0.94446 0.00000 1.00000
  Pb9 Pb 0.44584 0.50138 0.00000 1.00000
  Pb10 Pb 0.78273 0.72616 0.00000 1.00000
  Pb11 Pb 0.94343 0.21727 0.00000 1.00000
  Pb12 Pb 0.27384 0.05657 0.00000 1.00000
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