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Hg12SbPb16

Alexandria ALEX

Alex-ID: agm005723068 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hg12SbPb16
Alex-ID
agm005723068
Elements
3
Sites
29
Space group
Cm (#8)
Crystal system
monoclinic
Volume
851.39
ų
Cell a
9.8479
Å
Cell b
9.8479
Å
Cell c
10.0452
Å
α angle
105.87
°
β angle
105.87
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg12SbPb16
Hg
12.00 · 41.4%
Sb
1.00 · 3.4%
Pb
16.00 · 55.2%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
0.0599
eV/atom
Corrected total energy
-66.0496
eV
Raw total energy
-66.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12C16_13_spg8

Decomposition

Hg Sb Pb

Computed at

2023-07-01 01:48:16.159292

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: agm005723068).

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 agm005723068
data_agm005723068
_cell_length_a     9.84794
_cell_length_b     9.84794
_cell_length_c     10.04521
_cell_angle_alpha  105.87491
_cell_angle_beta   105.87491
_cell_angle_gamma  103.22692
_cell_volume       851.38975
_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 0.79638 0.79638 0.07348 1.00000
  Hg2 Hg 0.57576 0.57576 0.72768 1.00000
  Hg3 Hg 0.39266 0.19810 0.00299 1.00000
  Hg4 Hg 0.84646 0.64948 0.64685 1.00000
  Hg5 Hg 0.18801 0.99336 0.38015 1.00000
  Hg6 Hg 0.39963 0.99861 0.20067 1.00000
  Hg7 Hg 0.17334 0.82531 0.85017 1.00000
  Hg8 Hg 0.82531 0.17334 0.85017 1.00000
  Hg9 Hg 0.99861 0.39963 0.20067 1.00000
  Hg10 Hg 0.99336 0.18801 0.38015 1.00000
  Hg11 Hg 0.64948 0.84646 0.64685 1.00000
  Hg12 Hg 0.19810 0.39266 0.00299 1.00000
  Sb1 Sb 0.58327 0.58327 0.24598 1.00000
  Pb1 Pb 0.35760 0.35760 0.35196 1.00000
  Pb2 Pb 0.06019 0.06019 0.05641 1.00000
  Pb3 Pb 0.02260 0.02260 0.67395 1.00000
  Pb4 Pb 0.30683 0.30683 0.70089 1.00000
  Pb5 Pb 0.67590 0.41983 0.97377 1.00000
  Pb6 Pb 0.57550 0.20766 0.57536 1.00000
  Pb7 Pb 0.94810 0.70458 0.37709 1.00000
  Pb8 Pb 0.04687 0.65982 0.04093 1.00000
  Pb9 Pb 0.71874 0.33438 0.34430 1.00000
  Pb10 Pb 0.37972 0.96132 0.69256 1.00000
  Pb11 Pb 0.96132 0.37972 0.69256 1.00000
  Pb12 Pb 0.33438 0.71874 0.34430 1.00000
  Pb13 Pb 0.65982 0.04687 0.04093 1.00000
  Pb14 Pb 0.70458 0.94810 0.37709 1.00000
  Pb15 Pb 0.20766 0.57550 0.57536 1.00000
  Pb16 Pb 0.41983 0.67590 0.97377 1.00000
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