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Hg4Br3

Alexandria ALEX

Alex-ID: agm005486962 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg4Br3
Alex-ID
agm005486962
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.14
ų
Cell a
14.2385
Å
Cell b
14.2385
Å
Cell c
14.2385
Å
α angle
164.85
°
β angle
164.85
°
γ angle
21.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Br3
Hg
4.00 · 57.1%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
-0.0111
eV/atom
Corrected total energy
-6.5399
eV
Raw total energy
-6.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

HgBr Hg

Computed at

2023-03-17 23:01:54.415672

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: agm005486962).

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 agm005486962
data_agm005486962
_cell_length_a     14.23846
_cell_length_b     14.23846
_cell_length_c     14.23846
_cell_angle_alpha  164.84949
_cell_angle_beta   164.84949
_cell_angle_gamma  21.48942
_cell_volume       197.14452
_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 0.85886 0.85886 0.00000 1.00000
  Hg2 Hg 0.14114 0.14114 0.00000 1.00000
  Hg3 Hg 0.57008 0.57008 0.00000 1.00000
  Hg4 Hg 0.42992 0.42992 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.69500 0.69500 0.00000 1.00000
  Br3 Br 0.30500 0.30500 0.00000 1.00000
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