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Hg2SbBr6

Alexandria ALEX

Alex-ID: agm005772592 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg2SbBr6
Alex-ID
agm005772592
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
743.14
ų
Cell a
4.1941
Å
Cell b
9.7061
Å
Cell c
19.4566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
69.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2SbBr6
Hg
4.00 · 22.2%
Sb
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.3443
eV/atom
Corrected total energy
-35.9609
eV
Raw total energy
-35.9609
eV

Electronic Structure

Indirect band gap
0.3842
eV
Direct band gap
0.6484
eV
DOS at Fermi level
0.9824
Total magnetisation
2.0342
μB

Additional Information

Prototype ID

AB2C6_1920_spg14

Decomposition

HgBr2 SbBr3 HgBr

Computed at

2023-07-06 14:24:24.448893

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: agm005772592).

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 agm005772592
data_agm005772592
_cell_length_a     4.19408
_cell_length_b     9.70612
_cell_length_c     19.45655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  69.76089
_cell_volume       743.13978
_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 0.73808 0.32549 0.38082 1.00000
  Hg2 Hg 0.76192 0.17451 0.88082 1.00000
  Hg3 Hg 0.23808 0.82549 0.11918 1.00000
  Hg4 Hg 0.26192 0.67451 0.61918 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.99997 0.79349 0.99281 1.00000
  Br2 Br 0.87742 0.53971 0.67881 1.00000
  Br3 Br 0.82727 0.95834 0.63041 1.00000
  Br4 Br 0.67273 0.54166 0.13041 1.00000
  Br5 Br 0.62258 0.96029 0.17881 1.00000
  Br6 Br 0.50003 0.70651 0.49281 1.00000
  Br7 Br 0.00003 0.20651 0.00719 1.00000
  Br8 Br 0.12258 0.46029 0.32119 1.00000
  Br9 Br 0.17273 0.04166 0.36959 1.00000
  Br10 Br 0.32727 0.45834 0.86959 1.00000
  Br11 Br 0.37742 0.03971 0.82119 1.00000
  Br12 Br 0.49997 0.29349 0.50719 1.00000
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