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Hg3Bi2Pb7

Alexandria ALEX

Alex-ID: agm005606155 · Space group: C2/m (#12)

Basic Information

Formula
Hg3Bi2Pb7
Alex-ID
agm005606155
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.45
ų
Cell a
6.0592
Å
Cell b
6.0571
Å
Cell c
10.6900
Å
α angle
98.63
°
β angle
81.41
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Bi2Pb7
Hg
3.00 · 25.0%
Bi
2.00 · 16.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-34.3759
eV
Raw total energy
-34.3759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
5.4508
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_173_spg12

Decomposition

Hg Bi Pb

Computed at

2023-06-14 11:04:17.964235

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: agm005606155).

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 agm005606155
data_agm005606155
_cell_length_a     6.05918
_cell_length_b     6.05708
_cell_length_c     10.69004
_cell_angle_alpha  98.62538
_cell_angle_beta   81.40806
_cell_angle_gamma  73.15088
_cell_volume       363.45188
_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 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.31862 0.68135 0.32488 1.00000
  Hg3 Hg 0.68138 0.31865 0.67512 1.00000
  Bi1 Bi 0.15738 0.84266 0.66109 1.00000
  Bi2 Bi 0.84262 0.15734 0.33891 1.00000
  Pb1 Pb 0.11045 0.41312 0.83213 1.00000
  Pb2 Pb 0.73306 0.73287 0.49998 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.88955 0.58688 0.16787 1.00000
  Pb5 Pb 0.41308 0.11051 0.16788 1.00000
  Pb6 Pb 0.58692 0.88949 0.83212 1.00000
  Pb7 Pb 0.26694 0.26713 0.50002 1.00000
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