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Hg4S2F3

Alexandria ALEX

Alex-ID: agm003340697 · Space group: C2/c (#15)

Basic Information

Formula
Hg4S2F3
Alex-ID
agm003340697
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
394.26
ų
Cell a
6.9184
Å
Cell b
7.6949
Å
Cell c
7.6949
Å
α angle
95.25
°
β angle
80.04
°
γ angle
80.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4S2F3
Hg
8.00 · 44.4%
S
4.00 · 22.2%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-1.0063
eV/atom
Corrected total energy
-46.0343
eV
Raw total energy
-43.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_303_spg15

Decomposition

Hg3(SF)2 HgF

Computed at

2022-01-27 04:18:55.499067

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: agm003340697).

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 agm003340697
data_agm003340697
_cell_length_a     6.91836
_cell_length_b     7.69494
_cell_length_c     7.69494
_cell_angle_alpha  95.25062
_cell_angle_beta   80.03624
_cell_angle_gamma  80.03624
_cell_volume       394.26011
_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
  Hg1 Hg 0.40748 0.91628 0.22299 1.00000
  Hg2 Hg 0.09252 0.77701 0.08372 1.00000
  Hg3 Hg 0.59252 0.08372 0.77701 1.00000
  Hg4 Hg 0.90748 0.22299 0.91628 1.00000
  Hg5 Hg 0.00547 0.30554 0.35430 1.00000
  Hg6 Hg 0.49453 0.64570 0.69446 1.00000
  Hg7 Hg 0.99453 0.69446 0.64570 1.00000
  Hg8 Hg 0.50547 0.35430 0.30554 1.00000
  S1 S 0.29661 0.17512 0.46886 1.00000
  S2 S 0.20339 0.53114 0.82488 1.00000
  S3 S 0.70339 0.82488 0.53114 1.00000
  S4 S 0.79661 0.46886 0.17512 1.00000
  F1 F 0.88887 0.02952 0.21634 1.00000
  F2 F 0.61113 0.78366 0.97048 1.00000
  F3 F 0.11113 0.97048 0.78366 1.00000
  F4 F 0.38887 0.21634 0.02952 1.00000
  F5 F 0.25000 0.63836 0.36164 1.00000
  F6 F 0.75000 0.36164 0.63836 1.00000
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