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Si3HgCl12

Alexandria ALEX

Alex-ID: agm047236346 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Si3HgCl12
Alex-ID
agm047236346
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
1,578.12
ų
Cell a
13.5871
Å
Cell b
13.5871
Å
Cell c
13.5871
Å
α angle
55.26
°
β angle
55.26
°
γ angle
55.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3HgCl12
Si
6.00 · 18.8%
Hg
2.00 · 6.3%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.6010
eV/atom
Corrected total energy
-114.5837
eV
Raw total energy
-114.5837
eV

Electronic Structure

Indirect band gap
4.1472
eV
Direct band gap
4.1472
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C12_37_spg167

Decomposition

Hg SiCl4

Computed at

2025-02-01 17:35:39

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: agm047236346).

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 agm047236346
data_agm047236346
_cell_length_a     13.58707
_cell_length_b     13.58707
_cell_length_c     13.58707
_cell_angle_alpha  55.25726
_cell_angle_beta   55.25726
_cell_angle_gamma  55.25726
_cell_volume       1578.11720
_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
  Si1 Si 0.00603 0.66812 0.32565 1.00000
  Si2 Si 0.82565 0.16812 0.50603 1.00000
  Si3 Si 0.50603 0.82565 0.16812 1.00000
  Si4 Si 0.66812 0.32565 0.00603 1.00000
  Si5 Si 0.32565 0.00603 0.66812 1.00000
  Si6 Si 0.16812 0.50603 0.82565 1.00000
  Hg1 Hg 0.07015 0.07015 0.07015 1.00000
  Hg2 Hg 0.57015 0.57015 0.57015 1.00000
  Cl1 Cl 0.69814 0.14643 0.14381 1.00000
  Cl2 Cl 0.81201 0.23391 0.33558 1.00000
  Cl3 Cl 0.55761 0.93252 0.97673 1.00000
  Cl4 Cl 0.98746 0.76382 0.41166 1.00000
  Cl5 Cl 0.91166 0.26382 0.48746 1.00000
  Cl6 Cl 0.47673 0.43252 0.05761 1.00000
  Cl7 Cl 0.83558 0.73391 0.31201 1.00000
  Cl8 Cl 0.93252 0.97673 0.55761 1.00000
  Cl9 Cl 0.64381 0.64643 0.19814 1.00000
  Cl10 Cl 0.33558 0.81201 0.23391 1.00000
  Cl11 Cl 0.48746 0.91166 0.26382 1.00000
  Cl12 Cl 0.64643 0.19814 0.64381 1.00000
  Cl13 Cl 0.43252 0.05761 0.47673 1.00000
  Cl14 Cl 0.14381 0.69814 0.14643 1.00000
  Cl15 Cl 0.76382 0.41166 0.98746 1.00000
  Cl16 Cl 0.73391 0.31201 0.83558 1.00000
  Cl17 Cl 0.31201 0.83558 0.73391 1.00000
  Cl18 Cl 0.05761 0.47673 0.43252 1.00000
  Cl19 Cl 0.19814 0.64381 0.64643 1.00000
  Cl20 Cl 0.41166 0.98746 0.76382 1.00000
  Cl21 Cl 0.26382 0.48746 0.91166 1.00000
  Cl22 Cl 0.14643 0.14381 0.69814 1.00000
  Cl23 Cl 0.23391 0.33558 0.81201 1.00000
  Cl24 Cl 0.97673 0.55761 0.93252 1.00000
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