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SnHgCl4

Alexandria ALEX

Alex-ID: agm005755158 · Space group: C2/m (#12)

Basic Information

Formula
SnHgCl4
Alex-ID
agm005755158
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.32
ų
Cell a
4.1377
Å
Cell b
6.8760
Å
Cell c
7.2189
Å
α angle
101.81
°
β angle
89.99
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHgCl4
Sn
1.00 · 16.7%
Hg
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.1536
eV/atom
Corrected total energy
-16.3008
eV
Raw total energy
-16.3008
eV

Electronic Structure

Indirect band gap
1.8152
eV
Direct band gap
2.1961
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1899_spg12

Decomposition

SnCl4 HgCl SnCl2

Computed at

2023-08-05 00:31:20.150265

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: agm005755158).

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 agm005755158
data_agm005755158
_cell_length_a     4.13771
_cell_length_b     6.87601
_cell_length_c     7.21887
_cell_angle_alpha  101.80826
_cell_angle_beta   89.99361
_cell_angle_gamma  107.49436
_cell_volume       191.32328
_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 0.49950 0.99871 0.49856 1.00000
  Hg1 Hg 0.00022 0.00060 0.99975 1.00000
  Cl1 Cl 0.88364 0.76687 0.63918 1.00000
  Cl2 Cl 0.11649 0.23329 0.36105 1.00000
  Cl3 Cl 0.38809 0.77541 0.11103 1.00000
  Cl4 Cl 0.61199 0.22503 0.89037 1.00000
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