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Sn(HgCl)2

Alexandria ALEX

Alex-ID: agm005961163 · Space group: R-3m (#166)

Basic Information

Formula
Sn(HgCl)2
Alex-ID
agm005961163
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.35
ų
Cell a
4.2344
Å
Cell b
4.2344
Å
Cell c
12.3105
Å
α angle
80.10
°
β angle
80.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(HgCl)2
Sn
1.00 · 20.0%
Hg
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.7619
eV/atom
Corrected total energy
-11.0418
eV
Raw total energy
-11.0418
eV

Electronic Structure

Indirect band gap
1.5272
eV
Direct band gap
1.9731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2536_spg166

Decomposition

Hg SnCl2

Computed at

2023-08-03 13:29:33.769266

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: agm005961163).

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 agm005961163
data_agm005961163
_cell_length_a     4.23444
_cell_length_b     4.23444
_cell_length_c     12.31055
_cell_angle_alpha  80.09678
_cell_angle_beta   80.09677
_cell_angle_gamma  60.00000
_cell_volume       187.35368
_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 0.86642 0.86642 0.40074 1.00000
  Hg2 Hg 0.13358 0.13358 0.59926 1.00000
  Cl1 Cl 0.62453 0.62453 0.12640 1.00000
  Cl2 Cl 0.37547 0.37547 0.87360 1.00000
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