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Hg3Bi2Pb3

Alexandria ALEX

Alex-ID: agm009144752 · Space group: P2/m (#10)

Basic Information

Formula
Hg3Bi2Pb3
Alex-ID
agm009144752
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
236.03
ų
Cell a
6.1899
Å
Cell b
6.1837
Å
Cell c
6.7993
Å
α angle
89.98
°
β angle
89.99
°
γ angle
114.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Bi2Pb3
Hg
3.00 · 37.5%
Bi
2.00 · 25.0%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
0.0511
eV/atom
Corrected total energy
-19.5609
eV
Raw total energy
-19.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
2.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_300_spg1

Decomposition

Hg Bi Pb

Computed at

2024-05-09 17:55:00.926387

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: agm009144752).

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 agm009144752
data_agm009144752
_cell_length_a     6.18986
_cell_length_b     6.18371
_cell_length_c     6.79934
_cell_angle_alpha  89.97562
_cell_angle_beta   89.98907
_cell_angle_gamma  114.91621
_cell_volume       236.03054
_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 0.50065 0.50030 0.75464 1.00000
  Hg2 Hg 0.49935 0.49970 0.24536 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00033 0.00033 0.74488 1.00000
  Bi2 Bi 0.99967 0.99967 0.25512 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
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