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Hg5Bi2Pb3

Alexandria ALEX

Alex-ID: agm005606302 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hg5Bi2Pb3
Alex-ID
agm005606302
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
597.40
ų
Cell a
8.7754
Å
Cell b
10.3987
Å
Cell c
9.1285
Å
α angle
131.76
°
β angle
90.19
°
γ angle
101.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5Bi2Pb3
Hg
10.00 · 50.0%
Bi
4.00 · 20.0%
Pb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-40.0372
eV
Raw total energy
-40.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
6.3523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_254_spg2

Decomposition

Hg Bi Pb

Computed at

2023-06-24 17:20:43.974892

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: agm005606302).

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 agm005606302
data_agm005606302
_cell_length_a     8.77535
_cell_length_b     10.39872
_cell_length_c     9.12849
_cell_angle_alpha  131.75640
_cell_angle_beta   90.18960
_cell_angle_gamma  101.71823
_cell_volume       597.40202
_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 0.72233 0.18305 0.88486 1.00000
  Hg2 Hg 0.09541 0.09212 0.40160 1.00000
  Hg3 Hg 0.27767 0.81695 0.11514 1.00000
  Hg4 Hg 0.90459 0.90788 0.59840 1.00000
  Hg5 Hg 0.06611 0.67001 0.74821 1.00000
  Hg6 Hg 0.93389 0.32999 0.25179 1.00000
  Hg7 Hg 0.71135 0.59001 0.54844 1.00000
  Hg8 Hg 0.28865 0.40999 0.45156 1.00000
  Hg9 Hg 0.52827 0.15648 0.23783 1.00000
  Hg10 Hg 0.47173 0.84352 0.76217 1.00000
  Bi1 Bi 0.86707 0.61806 0.10074 1.00000
  Bi2 Bi 0.37990 0.11539 0.64320 1.00000
  Bi3 Bi 0.13293 0.38194 0.89926 1.00000
  Bi4 Bi 0.62010 0.88461 0.35680 1.00000
  Pb1 Pb 0.48826 0.53489 0.84072 1.00000
  Pb2 Pb 0.18065 0.69297 0.40064 1.00000
  Pb3 Pb 0.51174 0.46511 0.15928 1.00000
  Pb4 Pb 0.81935 0.30703 0.59936 1.00000
  Pb5 Pb 0.18326 0.08806 0.94184 1.00000
  Pb6 Pb 0.81674 0.91194 0.05816 1.00000
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