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Hg3(BiPb)4

Alexandria ALEX

Alex-ID: agm005705396 · Space group: Immm (#71)

Basic Information

Formula
Hg3(BiPb)4
Alex-ID
agm005705396
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
341.26
ų
Cell a
3.4548
Å
Cell b
9.0019
Å
Cell c
11.9854
Å
α angle
112.06
°
β angle
98.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(BiPb)4
Hg
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
0.0711
eV/atom
Corrected total energy
-30.6575
eV
Raw total energy
-30.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
5.5743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Hg Bi Pb

Computed at

2023-06-29 20:18:04.921188

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: agm005705396).

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 agm005705396
data_agm005705396
_cell_length_a     3.45484
_cell_length_b     9.00194
_cell_length_c     11.98539
_cell_angle_alpha  112.05759
_cell_angle_beta   98.28668
_cell_angle_gamma  89.99977
_cell_volume       341.26323
_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 0.89575 0.89575 0.79150 1.00000
  Hg2 Hg 0.10425 0.10425 0.20850 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.64763 0.46757 0.29527 1.00000
  Bi2 Bi 0.35237 0.17231 0.70473 1.00000
  Bi3 Bi 0.35237 0.53243 0.70473 1.00000
  Bi4 Bi 0.64763 0.82769 0.29527 1.00000
  Pb1 Pb 0.73760 0.23760 0.47520 1.00000
  Pb2 Pb 0.26240 0.76240 0.52480 1.00000
  Pb3 Pb 0.50000 0.79773 1.00000 1.00000
  Pb4 Pb 0.50000 0.20227 0.00000 1.00000
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