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Hg4Sb2Br

Alexandria ALEX

Alex-ID: agm096341898 · Space group: P2 (#3)

Basic Information

Formula
Hg4Sb2Br
Alex-ID
agm096341898
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
215.45
ų
Cell a
5.7295
Å
Cell b
3.3741
Å
Cell c
11.3674
Å
α angle
90.00
°
β angle
78.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Sb2Br
Hg
4.00 · 57.1%
Sb
2.00 · 28.6%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-10.9768
eV
Raw total energy
-10.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4558_spg8

Decomposition

Hg6Sb5Br7 Hg Sb

Computed at

2025-04-10 14:52:04

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: agm096341898).

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 agm096341898
data_agm096341898
_cell_length_a     5.72950
_cell_length_b     3.37410
_cell_length_c     11.36735
_cell_angle_alpha  90.00000
_cell_angle_beta   78.64828
_cell_angle_gamma  90.00000
_cell_volume       215.45357
_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 0.06624 0.58931 0.13740 1.00000
  Hg2 Hg 0.37655 0.09244 0.76020 1.00000
  Hg3 Hg 0.62345 0.09244 0.23980 1.00000
  Hg4 Hg 0.93376 0.58931 0.86260 1.00000
  Sb1 Sb 0.50000 0.06620 0.50000 1.00000
  Sb2 Sb 0.50000 0.09143 0.00000 1.00000
  Br1 Br 0.00000 0.00100 0.50000 1.00000
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