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Hg(SbPb2)6

Alexandria ALEX

Alex-ID: agm006111745 · Space group: R-3 (#148)

Basic Information

Formula
Hg(SbPb2)6
Alex-ID
agm006111745
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
638.32
ų
Cell a
9.4286
Å
Cell b
9.4285
Å
Cell c
9.4282
Å
α angle
109.76
°
β angle
109.75
°
γ angle
109.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(SbPb2)6
Hg
1.00 · 5.3%
Sb
6.00 · 31.6%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-68.7732
eV
Raw total energy
-68.7732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1057
eV
DOS at Fermi level
6.0066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_244_spg148

Decomposition

Hg Sb Pb

Computed at

2023-08-26 17:20:17.527932

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: agm006111745).

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 agm006111745
data_agm006111745
_cell_length_a     9.42861
_cell_length_b     9.42845
_cell_length_c     9.42823
_cell_angle_alpha  109.75649
_cell_angle_beta   109.75441
_cell_angle_gamma  109.75636
_cell_volume       638.31572
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.12534 0.30234 0.48934 1.00000
  Sb2 Sb 0.69770 0.51065 0.87468 1.00000
  Sb3 Sb 0.51064 0.87469 0.69770 1.00000
  Sb4 Sb 0.87466 0.69766 0.51066 1.00000
  Sb5 Sb 0.30230 0.48935 0.12532 1.00000
  Sb6 Sb 0.48936 0.12531 0.30230 1.00000
  Pb1 Pb 0.38714 0.12178 0.59185 1.00000
  Pb2 Pb 0.12176 0.59187 0.38712 1.00000
  Pb3 Pb 0.59186 0.38715 0.12178 1.00000
  Pb4 Pb 0.61286 0.87822 0.40815 1.00000
  Pb5 Pb 0.87824 0.40813 0.61288 1.00000
  Pb6 Pb 0.40814 0.61285 0.87822 1.00000
  Pb7 Pb 0.26280 0.92399 0.84374 1.00000
  Pb8 Pb 0.15627 0.73721 0.07601 1.00000
  Pb9 Pb 0.07601 0.15626 0.73719 1.00000
  Pb10 Pb 0.73720 0.07601 0.15626 1.00000
  Pb11 Pb 0.84373 0.26279 0.92399 1.00000
  Pb12 Pb 0.92399 0.84374 0.26281 1.00000
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