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Sn4Hg2Pb3

Alexandria ALEX

Alex-ID: agm005651918 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Hg2Pb3
Alex-ID
agm005651918
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.94
ų
Cell a
3.8257
Å
Cell b
6.3439
Å
Cell c
11.5270
Å
α angle
73.65
°
β angle
80.45
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Hg2Pb3
Sn
4.00 · 44.4%
Hg
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
0.0637
eV/atom
Corrected total energy
-27.2847
eV
Raw total energy
-27.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
4.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Sn Hg Pb

Computed at

2023-06-28 22:15:18.857013

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: agm005651918).

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 agm005651918
data_agm005651918
_cell_length_a     3.82570
_cell_length_b     6.34390
_cell_length_c     11.52695
_cell_angle_alpha  73.64722
_cell_angle_beta   80.44782
_cell_angle_gamma  72.45074
_cell_volume       254.94023
_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 0.68576 0.51205 0.11643 1.00000
  Sn2 Sn 0.99778 0.31267 0.69177 1.00000
  Sn3 Sn 0.00222 0.68733 0.30823 1.00000
  Sn4 Sn 0.31424 0.48795 0.88357 1.00000
  Hg1 Hg 0.33110 0.10635 0.23145 1.00000
  Hg2 Hg 0.66890 0.89365 0.76855 1.00000
  Pb1 Pb 0.34850 0.75218 0.55081 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.65150 0.24782 0.44919 1.00000
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