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Hg12BiPb7

Alexandria ALEX

Alex-ID: agm005809105 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hg12BiPb7
Alex-ID
agm005809105
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
592.27
ų
Cell a
10.8591
Å
Cell b
9.3603
Å
Cell c
11.3340
Å
α angle
112.35
°
β angle
126.52
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12BiPb7
Hg
12.00 · 60.0%
Bi
1.00 · 5.0%
Pb
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
0.0818
eV/atom
Corrected total energy
-32.5346
eV
Raw total energy
-32.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_123_spg2

Decomposition

Hg Bi Pb

Computed at

2023-07-16 05:58:20.615594

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: agm005809105).

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 agm005809105
data_agm005809105
_cell_length_a     10.85907
_cell_length_b     9.36034
_cell_length_c     11.33396
_cell_angle_alpha  112.34857
_cell_angle_beta   126.51733
_cell_angle_gamma  108.09402
_cell_volume       592.27227
_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 0.91336 0.35115 0.67294 1.00000
  Hg2 Hg 0.64486 0.13829 0.01926 1.00000
  Hg3 Hg 0.40195 0.97721 0.30268 1.00000
  Hg4 Hg 0.86476 0.58565 0.55967 1.00000
  Hg5 Hg 0.08287 0.90591 0.57431 1.00000
  Hg6 Hg 0.58552 0.41271 0.96216 1.00000
  Hg7 Hg 0.41448 0.58729 0.03784 1.00000
  Hg8 Hg 0.91713 0.09409 0.42569 1.00000
  Hg9 Hg 0.13524 0.41435 0.44033 1.00000
  Hg10 Hg 0.59805 0.02279 0.69732 1.00000
  Hg11 Hg 0.35514 0.86171 0.98074 1.00000
  Hg12 Hg 0.08664 0.64885 0.32706 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83632 0.54589 0.89124 1.00000
  Pb2 Pb 0.37260 0.24272 0.06788 1.00000
  Pb3 Pb 0.21874 0.08886 0.42570 1.00000
  Pb4 Pb 0.50000 0.50000 0.50000 1.00000
  Pb5 Pb 0.78126 0.91114 0.57430 1.00000
  Pb6 Pb 0.62740 0.75728 0.93212 1.00000
  Pb7 Pb 0.16368 0.45411 0.10876 1.00000
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