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Sn2Hg3Cl4

Alexandria ALEX

Alex-ID: agm005673493 · Space group: C2/c (#15)

Basic Information

Formula
Sn2Hg3Cl4
Alex-ID
agm005673493
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.26
ų
Cell a
5.9424
Å
Cell b
12.0446
Å
Cell c
12.0446
Å
α angle
88.48
°
β angle
115.19
°
γ angle
115.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Hg3Cl4
Sn
4.00 · 22.2%
Hg
6.00 · 33.3%
Cl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-43.8069
eV
Raw total energy
-43.8069
eV

Electronic Structure

Indirect band gap
0.9822
eV
Direct band gap
1.1861
eV
DOS at Fermi level
-0.0165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_755_spg15

Decomposition

Hg SnCl2

Computed at

2023-06-26 23:56:35.906531

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: agm005673493).

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 agm005673493
data_agm005673493
_cell_length_a     5.94238
_cell_length_b     12.04461
_cell_length_c     12.04461
_cell_angle_alpha  88.48440
_cell_angle_beta   115.18522
_cell_angle_gamma  115.18524
_cell_volume       693.26199
_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 0.47947 0.14819 0.42052 1.00000
  Sn2 Sn 0.02052 0.57948 0.85181 1.00000
  Sn3 Sn 0.52053 0.85181 0.57948 1.00000
  Sn4 Sn 0.97948 0.42052 0.14819 1.00000
  Hg1 Hg 0.06239 0.07413 0.13084 1.00000
  Hg2 Hg 0.43761 0.86916 0.92587 1.00000
  Hg3 Hg 0.93761 0.92587 0.86916 1.00000
  Hg4 Hg 0.56239 0.13084 0.07413 1.00000
  Hg5 Hg 0.25000 0.55258 0.44742 1.00000
  Hg6 Hg 0.75000 0.44742 0.55258 1.00000
  Cl1 Cl 0.30328 0.90332 0.35261 1.00000
  Cl2 Cl 0.19672 0.64739 0.09668 1.00000
  Cl3 Cl 0.69672 0.09668 0.64739 1.00000
  Cl4 Cl 0.80328 0.35261 0.90332 1.00000
  Cl5 Cl 0.91432 0.21096 0.39763 1.00000
  Cl6 Cl 0.58568 0.60237 0.78904 1.00000
  Cl7 Cl 0.08568 0.78904 0.60237 1.00000
  Cl8 Cl 0.41432 0.39763 0.21096 1.00000
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