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SnHgCl6

Alexandria ALEX

Alex-ID: agm003765622 · Space group: P-1 (#2)

Basic Information

Formula
SnHgCl6
Alex-ID
agm003765622
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.53
ų
Cell a
6.4508
Å
Cell b
6.6419
Å
Cell c
7.4209
Å
α angle
61.16
°
β angle
58.33
°
γ angle
62.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHgCl6
Sn
1.00 · 12.5%
Hg
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-1.1635
eV/atom
Corrected total energy
-21.1945
eV
Raw total energy
-21.1945
eV

Electronic Structure

Indirect band gap
1.5474
eV
Direct band gap
1.7555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_266_spg2

Decomposition

SnCl4 HgCl2

Computed at

2022-04-24 16:16:17.901172

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: agm003765622).

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 agm003765622
data_agm003765622
_cell_length_a     6.45075
_cell_length_b     6.64186
_cell_length_c     7.42090
_cell_angle_alpha  61.15970
_cell_angle_beta   58.32901
_cell_angle_gamma  62.46506
_cell_volume       227.52816
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.09015 0.42372 0.74251 1.00000
  Cl2 Cl 0.80253 0.05811 0.77092 1.00000
  Cl3 Cl 0.60025 0.22060 0.22230 1.00000
  Cl4 Cl 0.19747 0.94189 0.22908 1.00000
  Cl5 Cl 0.90985 0.57628 0.25749 1.00000
  Cl6 Cl 0.39975 0.77940 0.77770 1.00000
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