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Hg4Se2Br3

Alexandria ALEX

Alex-ID: agm005657307 · Space group: C2/c (#15)

Basic Information

Formula
Hg4Se2Br3
Alex-ID
agm005657307
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
615.37
ų
Cell a
7.9548
Å
Cell b
8.8735
Å
Cell c
8.8735
Å
α angle
98.22
°
β angle
94.55
°
γ angle
94.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Se2Br3
Hg
8.00 · 44.4%
Se
4.00 · 22.2%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.2326
eV/atom
Corrected total energy
-31.0747
eV
Raw total energy
-31.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_635_spg15

Decomposition

Hg3(SeBr)2 HgBr

Computed at

2023-06-28 07:22:19.865448

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: agm005657307).

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 agm005657307
data_agm005657307
_cell_length_a     7.95476
_cell_length_b     8.87355
_cell_length_c     8.87355
_cell_angle_alpha  98.21625
_cell_angle_beta   94.54517
_cell_angle_gamma  94.54516
_cell_volume       615.36836
_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 0.51045 0.30715 0.84333 1.00000
  Hg2 Hg 0.98955 0.15667 0.69285 1.00000
  Hg3 Hg 0.48955 0.69285 0.15667 1.00000
  Hg4 Hg 0.01045 0.84333 0.30715 1.00000
  Hg5 Hg 0.86661 0.26650 0.26626 1.00000
  Hg6 Hg 0.63339 0.73374 0.73350 1.00000
  Hg7 Hg 0.13339 0.73350 0.73374 1.00000
  Hg8 Hg 0.36661 0.26626 0.26650 1.00000
  Se1 Se 0.61765 0.40141 0.14821 1.00000
  Se2 Se 0.88235 0.85179 0.59859 1.00000
  Se3 Se 0.38235 0.59859 0.85179 1.00000
  Se4 Se 0.11765 0.14821 0.40141 1.00000
  Br1 Br 0.08614 0.26586 0.98444 1.00000
  Br2 Br 0.41386 0.01556 0.73414 1.00000
  Br3 Br 0.91386 0.73414 0.01556 1.00000
  Br4 Br 0.58614 0.98444 0.26586 1.00000
  Br5 Br 0.75000 0.36988 0.63012 1.00000
  Br6 Br 0.25000 0.63012 0.36988 1.00000
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