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HgHSF

Alexandria ALEX

Alex-ID: agm005209995 · Space group: Cm (#8)

Basic Information

Formula
HgHSF
Alex-ID
agm005209995
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
77.09
ų
Cell a
4.9242
Å
Cell b
4.3378
Å
Cell c
5.9421
Å
α angle
47.62
°
β angle
65.52
°
γ angle
55.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgHSF
Hg
1.00 · 25.0%
H
1.00 · 25.0%
S
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
-0.9224
eV/atom
Corrected total energy
-12.8384
eV
Raw total energy
-12.1749
eV

Electronic Structure

Indirect band gap
0.6547
eV
Direct band gap
0.9568
eV
DOS at Fermi level
-0.0341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_137_spg38

Decomposition

HgS HF

Computed at

2022-07-10 13:01:43.154822

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: agm005209995).

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 agm005209995
data_agm005209995
_cell_length_a     4.92423
_cell_length_b     4.33784
_cell_length_c     5.94211
_cell_angle_alpha  47.62062
_cell_angle_beta   65.52158
_cell_angle_gamma  55.41762
_cell_volume       77.08847
_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 0.39096 0.76203 0.45604 1.00000
  H1 H 0.72459 0.74161 0.80922 1.00000
  S1 S 0.74136 0.01613 0.50115 1.00000
  F1 F 0.27221 0.46834 0.98724 1.00000
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