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Hg3S3Br

Alexandria ALEX

Alex-ID: agm003547950 · Space group: R-3 (#148)

Basic Information

Formula
Hg3S3Br
Alex-ID
agm003547950
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
410.53
ų
Cell a
7.2262
Å
Cell b
7.2262
Å
Cell c
9.9909
Å
α angle
68.80
°
β angle
68.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3S3Br
Hg
6.00 · 42.9%
S
6.00 · 42.9%
Br
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-33.1110
eV
Raw total energy
-29.1302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.8618
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB3C3_406_spg148

Decomposition

HgS HgS9 Hg3(SBr)2

Computed at

2022-04-04 09:58:32.853107

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: agm003547950).

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 agm003547950
data_agm003547950
_cell_length_a     7.22619
_cell_length_b     7.22619
_cell_length_c     9.99089
_cell_angle_alpha  68.79912
_cell_angle_beta   68.79912
_cell_angle_gamma  60.00000
_cell_volume       410.52996
_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 0.27075 0.55741 0.25492 1.00000
  Hg2 Hg 0.91691 0.27075 0.25492 1.00000
  Hg3 Hg 0.55741 0.91691 0.25492 1.00000
  Hg4 Hg 0.44259 0.08309 0.74508 1.00000
  Hg5 Hg 0.08309 0.72925 0.74508 1.00000
  Hg6 Hg 0.72925 0.44259 0.74508 1.00000
  S1 S 0.42337 0.79523 0.66957 1.00000
  S2 S 0.79523 0.11182 0.66957 1.00000
  S3 S 0.11182 0.42337 0.66957 1.00000
  S4 S 0.88818 0.57663 0.33043 1.00000
  S5 S 0.20477 0.88818 0.33043 1.00000
  S6 S 0.57663 0.20477 0.33043 1.00000
  Br1 Br 0.33277 0.33277 0.00170 1.00000
  Br2 Br 0.66723 0.66723 0.99830 1.00000
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