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HgBrCl

Alexandria ALEX

Alex-ID: agm075352186 · Space group: P1 (#1)

Basic Information

Formula
HgBrCl
Alex-ID
agm075352186
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.26
ų
Cell a
4.2349
Å
Cell b
6.3044
Å
Cell c
12.1256
Å
α angle
90.47
°
β angle
97.03
°
γ angle
90.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBrCl
Hg
3.00 · 33.3%
Br
3.00 · 33.3%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.6973
eV/atom
Corrected total energy
-16.1383
eV
Raw total energy
-16.1383
eV

Electronic Structure

Indirect band gap
2.5192
eV
Direct band gap
2.5593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9409_spg153

Decomposition

HgCl2 HgBr2

Computed at

2025-01-14 11:40:09

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: agm075352186).

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 agm075352186
data_agm075352186
_cell_length_a     4.23485
_cell_length_b     6.30438
_cell_length_c     12.12557
_cell_angle_alpha  90.47195
_cell_angle_beta   97.03096
_cell_angle_gamma  90.69630
_cell_volume       321.25659
_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 0.28947 0.23669 0.61148 1.00000
  Hg2 Hg 0.99263 0.71207 0.27785 1.00000
  Hg3 Hg 0.69231 0.22166 0.94364 1.00000
  Br1 Br 0.67851 0.98118 0.70004 1.00000
  Br2 Br 0.39734 0.96343 0.36744 1.00000
  Br3 Br 0.09374 0.97663 0.03367 1.00000
  Cl1 Cl 0.61334 0.47427 0.18839 1.00000
  Cl2 Cl 0.32622 0.46297 0.85483 1.00000
  Cl3 Cl 0.91644 0.47109 0.52266 1.00000
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