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HgHSBr

Alexandria ALEX

Alex-ID: agm005191114 · Space group: Cm (#8)

Basic Information

Formula
HgHSBr
Alex-ID
agm005191114
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.87
ų
Cell a
4.7574
Å
Cell b
4.7574
Å
Cell c
6.5218
Å
α angle
99.11
°
β angle
96.87
°
γ angle
128.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgHSBr
Hg
1.00 · 25.0%
H
1.00 · 25.0%
S
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.4260
eV/atom
Corrected total energy
-11.1051
eV
Raw total energy
-10.4416
eV

Electronic Structure

Indirect band gap
1.3367
eV
Direct band gap
1.5042
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_309_spg8

Decomposition

H2S Hg3(SBr)2 HgBr2

Computed at

2023-03-28 19:40:53.951630

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: agm005191114).

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 agm005191114
data_agm005191114
_cell_length_a     4.75741
_cell_length_b     4.75741
_cell_length_c     6.52185
_cell_angle_alpha  99.10821
_cell_angle_beta   96.86975
_cell_angle_gamma  128.24426
_cell_volume       109.86805
_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 0.09412 0.59355 0.68767 1.00000
  H1 H 0.40299 0.92238 0.32538 1.00000
  S1 S 0.39470 0.10945 0.50415 1.00000
  Br1 Br 0.43722 0.57538 0.01260 1.00000
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