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HgS4F

Alexandria ALEX

Alex-ID: agm005798541 · Space group: P-1 (#2)

Basic Information

Formula
HgS4F
Alex-ID
agm005798541
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
332.43
ų
Cell a
6.1077
Å
Cell b
4.7216
Å
Cell c
13.0832
Å
α angle
88.27
°
β angle
79.91
°
γ angle
115.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgS4F
Hg
2.00 · 16.7%
S
8.00 · 66.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.7568
eV/atom
Corrected total energy
-45.6643
eV
Raw total energy
-40.3566
eV

Electronic Structure

Indirect band gap
0.9388
eV
Direct band gap
1.2401
eV
DOS at Fermi level
-0.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2987_spg2

Decomposition

SF4 Hg3(SF)2 HgS9

Computed at

2023-07-28 12:02:12.838210

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: agm005798541).

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 agm005798541
data_agm005798541
_cell_length_a     6.10774
_cell_length_b     4.72163
_cell_length_c     13.08316
_cell_angle_alpha  88.26909
_cell_angle_beta   79.90528
_cell_angle_gamma  115.65684
_cell_volume       332.43202
_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 0.38483 0.20780 0.78600 1.00000
  Hg2 Hg 0.61517 0.79220 0.21400 1.00000
  S1 S 0.80787 0.19800 0.94158 1.00000
  S2 S 0.54407 0.91615 0.87722 1.00000
  S3 S 0.66609 0.95935 0.48791 1.00000
  S4 S 0.33391 0.04065 0.51209 1.00000
  S5 S 0.10657 0.71243 0.43988 1.00000
  S6 S 0.45593 0.08385 0.12278 1.00000
  S7 S 0.89343 0.28757 0.56012 1.00000
  S8 S 0.19213 0.80200 0.05842 1.00000
  F1 F 0.74213 0.50779 0.28030 1.00000
  F2 F 0.25787 0.49221 0.71970 1.00000
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