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Sn2Hg7Pb2

Alexandria ALEX

Alex-ID: agm005570097 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Hg7Pb2
Alex-ID
agm005570097
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.88
ų
Cell a
5.8987
Å
Cell b
8.6260
Å
Cell c
8.6260
Å
α angle
68.13
°
β angle
56.99
°
γ angle
56.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg7Pb2
Sn
2.00 · 18.2%
Hg
7.00 · 63.6%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-16.7158
eV
Raw total energy
-16.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
4.7961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_250_spg12

Decomposition

Sn Hg Pb

Computed at

2023-06-05 03:05:14.048742

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: agm005570097).

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 agm005570097
data_agm005570097
_cell_length_a     5.89869
_cell_length_b     8.62605
_cell_length_c     8.62605
_cell_angle_alpha  68.12585
_cell_angle_beta   56.99442
_cell_angle_gamma  56.99441
_cell_volume       306.87856
_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
  Sn1 Sn 0.21182 0.25849 0.25849 1.00000
  Sn2 Sn 0.78818 0.74151 0.74151 1.00000
  Hg1 Hg 0.22865 0.59721 0.95246 1.00000
  Hg2 Hg 0.77135 0.04754 0.40279 1.00000
  Hg3 Hg 0.77135 0.40279 0.04754 1.00000
  Hg4 Hg 0.22865 0.95246 0.59721 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Hg6 Hg 0.30956 0.46156 0.46156 1.00000
  Hg7 Hg 0.69044 0.53844 0.53844 1.00000
  Pb1 Pb 0.50000 0.81603 0.18397 1.00000
  Pb2 Pb 0.50000 0.18397 0.81603 1.00000
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