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HgBr

Alexandria ALEX

Alex-ID: agm005490038 · Space group: Pnma (#62)

Basic Information

Formula
HgBr
Alex-ID
agm005490038
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
242.48
ų
Cell a
3.9697
Å
Cell b
5.7868
Å
Cell c
10.5556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBr
Hg
4.00 · 50.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-10.1222
eV
Raw total energy
-10.1222
eV

Electronic Structure

Indirect band gap
0.0179
eV
Direct band gap
0.2154
eV
DOS at Fermi level
1.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_69_spg62

Decomposition

HgBr

Computed at

2023-03-18 09:14:21.901088

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: agm005490038).

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 agm005490038
data_agm005490038
_cell_length_a     3.96974
_cell_length_b     5.78676
_cell_length_c     10.55560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.48251
_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 0.75000 0.34723 0.94687 1.00000
  Hg2 Hg 0.25000 0.84723 0.55313 1.00000
  Hg3 Hg 0.75000 0.15277 0.44687 1.00000
  Hg4 Hg 0.25000 0.65277 0.05313 1.00000
  Br1 Br 0.75000 0.94988 0.16166 1.00000
  Br2 Br 0.25000 0.44988 0.33834 1.00000
  Br3 Br 0.75000 0.55012 0.66166 1.00000
  Br4 Br 0.25000 0.05012 0.83834 1.00000
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