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Sn2Hg4Pb5

Alexandria ALEX

Alex-ID: agm005654192 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Hg4Pb5
Alex-ID
agm005654192
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.95
ų
Cell a
3.3311
Å
Cell b
8.3665
Å
Cell c
13.8222
Å
α angle
58.16
°
β angle
96.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg4Pb5
Sn
2.00 · 18.2%
Hg
4.00 · 36.4%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-27.2107
eV
Raw total energy
-27.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
5.0553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_438_spg12

Decomposition

Sn Hg Pb

Computed at

2023-06-22 16:33:57.299261

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: agm005654192).

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 agm005654192
data_agm005654192
_cell_length_a     3.33109
_cell_length_b     8.36645
_cell_length_c     13.82223
_cell_angle_alpha  58.16205
_cell_angle_beta   96.92383
_cell_angle_gamma  90.00326
_cell_volume       323.94929
_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 0.23037 0.37269 0.46074 1.00000
  Sn2 Sn 0.76963 0.62731 0.53926 1.00000
  Hg1 Hg 0.36489 0.19111 0.72978 1.00000
  Hg2 Hg 0.04695 0.25665 0.09391 1.00000
  Hg3 Hg 0.63511 0.80889 0.27022 1.00000
  Hg4 Hg 0.95305 0.74335 0.90609 1.00000
  Pb1 Pb 0.81068 0.96021 0.62136 1.00000
  Pb2 Pb 0.18932 0.03979 0.37864 1.00000
  Pb3 Pb 0.90721 0.46143 0.81443 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.09279 0.53857 0.18557 1.00000
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