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Hg2SbPb6

Alexandria ALEX

Alex-ID: agm005652548 · Space group: C2/m (#12)

Basic Information

Formula
Hg2SbPb6
Alex-ID
agm005652548
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.19
ų
Cell a
5.0677
Å
Cell b
8.7328
Å
Cell c
9.8407
Å
α angle
77.49
°
β angle
41.69
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2SbPb6
Hg
2.00 · 22.2%
Sb
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-26.4301
eV
Raw total energy
-26.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1993_spg12

Decomposition

Hg Sb Pb

Computed at

2023-07-09 10:19:20.881879

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: agm005652548).

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 agm005652548
data_agm005652548
_cell_length_a     5.06770
_cell_length_b     8.73284
_cell_length_c     9.84067
_cell_angle_alpha  77.48620
_cell_angle_beta   41.68924
_cell_angle_gamma  73.13293
_cell_volume       277.18843
_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 0.33131 0.33738 0.50000 1.00000
  Hg2 Hg 0.66869 0.66262 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33408 0.34849 0.81860 1.00000
  Pb2 Pb 0.68257 0.65151 0.81860 1.00000
  Pb3 Pb 0.98655 1.00000 0.67994 1.00000
  Pb4 Pb 0.31743 0.34849 0.18140 1.00000
  Pb5 Pb 0.66592 0.65151 0.18140 1.00000
  Pb6 Pb 0.01345 0.00000 0.32006 1.00000
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