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HgS2Br

Alexandria ALEX

Alex-ID: agm005696074 · Space group: P1 (#1)

Basic Information

Formula
HgS2Br
Alex-ID
agm005696074
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.65
ų
Cell a
5.4724
Å
Cell b
4.4314
Å
Cell c
7.5782
Å
α angle
88.45
°
β angle
103.18
°
γ angle
47.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgS2Br
Hg
1.00 · 25.0%
S
2.00 · 50.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.3457
eV/atom
Corrected total energy
-11.6715
eV
Raw total energy
-10.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8522_spg5

Decomposition

Hg3(SBr)2 HgS9 HgBr2

Computed at

2023-07-13 15:37:06.794405

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: agm005696074).

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 agm005696074
data_agm005696074
_cell_length_a     5.47243
_cell_length_b     4.43142
_cell_length_c     7.57818
_cell_angle_alpha  88.45147
_cell_angle_beta   103.18148
_cell_angle_gamma  47.93159
_cell_volume       128.65457
_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 0.91524 0.41134 0.73525 1.00000
  S1 S 0.12220 0.33462 0.35743 1.00000
  S2 S 0.61018 0.03298 0.48544 1.00000
  Br1 Br 0.38113 0.65233 0.93289 1.00000
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