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Hg4SIBr2

Alexandria ALEX

Alex-ID: agm004852425 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Hg4SIBr2
Alex-ID
agm004852425
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
585.00
ų
Cell a
7.5235
Å
Cell b
8.7091
Å
Cell c
8.9282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4SIBr2
Hg
8.00 · 50.0%
S
2.00 · 12.5%
I
2.00 · 12.5%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.1781
eV/atom
Corrected total energy
-23.7838
eV
Raw total energy
-22.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_816_spg31

Decomposition

HgI Hg3(SBr)2 HgBr Hg

Computed at

2022-07-19 15:56:26.757649

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: agm004852425).

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 agm004852425
data_agm004852425
_cell_length_a     7.52355
_cell_length_b     8.70909
_cell_length_c     8.92816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       585.00191
_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 0.33340 0.07651 0.00000 1.00000
  Hg2 Hg 0.83340 0.92349 0.50000 1.00000
  Hg3 Hg 0.36873 0.04007 0.50000 1.00000
  Hg4 Hg 0.86873 0.95993 0.00000 1.00000
  Hg5 Hg 0.33397 0.54461 0.66344 1.00000
  Hg6 Hg 0.83397 0.45539 0.16344 1.00000
  Hg7 Hg 0.83397 0.45539 0.83656 1.00000
  Hg8 Hg 0.33397 0.54461 0.33656 1.00000
  S1 S 0.54204 0.80676 0.50000 1.00000
  S2 S 0.04204 0.19324 0.00000 1.00000
  I1 I 0.04168 0.19038 0.50000 1.00000
  I2 I 0.54168 0.80962 0.00000 1.00000
  Br1 Br 0.52309 0.22249 0.25146 1.00000
  Br2 Br 0.52309 0.22249 0.74854 1.00000
  Br3 Br 0.02309 0.77751 0.75146 1.00000
  Br4 Br 0.02309 0.77751 0.24854 1.00000
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