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Hg5SbPb8

Alexandria ALEX

Alex-ID: agm006118460 · Space group: I-4 (#82)

Basic Information

Formula
Hg5SbPb8
Alex-ID
agm006118460
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
422.60
ų
Cell a
8.1888
Å
Cell b
8.1888
Å
Cell c
8.1888
Å
α angle
108.95
°
β angle
108.95
°
γ angle
110.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5SbPb8
Hg
5.00 · 35.7%
Sb
1.00 · 7.1%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-34.7223
eV
Raw total energy
-34.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Hg Sb Pb

Computed at

2023-08-11 07:06:51.980761

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: agm006118460).

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 agm006118460
data_agm006118460
_cell_length_a     8.18879
_cell_length_b     8.18879
_cell_length_c     8.18879
_cell_angle_alpha  108.94504
_cell_angle_beta   108.94511
_cell_angle_gamma  110.52870
_cell_volume       422.59625
_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 0.87539 0.24642 0.88703 1.00000
  Hg2 Hg 0.75358 0.64060 0.62896 1.00000
  Hg3 Hg 0.35940 0.98836 0.11297 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.01164 0.12461 0.37104 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.95485 0.70317 0.08489 1.00000
  Pb2 Pb 0.29683 0.38172 0.25168 1.00000
  Pb3 Pb 0.63418 0.89098 0.41437 1.00000
  Pb4 Pb 0.10902 0.52339 0.74321 1.00000
  Pb5 Pb 0.78018 0.36582 0.25679 1.00000
  Pb6 Pb 0.13005 0.04515 0.74832 1.00000
  Pb7 Pb 0.61828 0.86995 0.91511 1.00000
  Pb8 Pb 0.47661 0.21982 0.58563 1.00000
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