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Hg3(SbPb)4

Alexandria ALEX

Alex-ID: agm005705366 · Space group: Immm (#71)

Basic Information

Formula
Hg3(SbPb)4
Alex-ID
agm005705366
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.28
ų
Cell a
4.2179
Å
Cell b
7.9640
Å
Cell c
11.3861
Å
α angle
110.46
°
β angle
100.65
°
γ angle
90.07
°

Composition

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

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
0.1094
eV/atom
Corrected total energy
-31.2024
eV
Raw total energy
-31.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
2.8315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Hg Sb Pb

Computed at

2023-06-29 23:38:17.137042

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: agm005705366).

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 agm005705366
data_agm005705366
_cell_length_a     4.21786
_cell_length_b     7.96404
_cell_length_c     11.38606
_cell_angle_alpha  110.45768
_cell_angle_beta   100.65071
_cell_angle_gamma  90.06539
_cell_volume       351.27700
_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 0.88846 0.88846 0.77691 1.00000
  Hg2 Hg 0.11154 0.11155 0.22309 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.64633 0.46555 0.29485 1.00000
  Sb2 Sb 0.35148 0.17070 0.70515 1.00000
  Sb3 Sb 0.35367 0.53445 0.70515 1.00000
  Sb4 Sb 0.64852 0.82930 0.29485 1.00000
  Pb1 Pb 0.76174 0.26174 0.52348 1.00000
  Pb2 Pb 0.23826 0.73826 0.47652 1.00000
  Pb3 Pb 0.49883 0.79245 1.00000 1.00000
  Pb4 Pb 0.50117 0.20755 0.00000 1.00000
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