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HgBr5Cl3

Alexandria ALEX

Alex-ID: agm072175449 · Space group: P1 (#1)

Basic Information

Formula
HgBr5Cl3
Alex-ID
agm072175449
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.63
ų
Cell a
4.7794
Å
Cell b
8.0388
Å
Cell c
10.8717
Å
α angle
105.11
°
β angle
110.69
°
γ angle
72.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBr5Cl3
Hg
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-15.2703
eV
Raw total energy
-15.2703
eV

Electronic Structure

Indirect band gap
0.9781
eV
Direct band gap
0.9839
eV
DOS at Fermi level
-0.0359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_950_spg8

Decomposition

BrCl HgCl2 Br

Computed at

2024-09-25 20:03:42.675569

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: agm072175449).

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 agm072175449
data_agm072175449
_cell_length_a     4.77936
_cell_length_b     8.03883
_cell_length_c     10.87166
_cell_angle_alpha  105.11473
_cell_angle_beta   110.69114
_cell_angle_gamma  72.86497
_cell_volume       367.63089
_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 0.11822 0.88198 0.99985 1.00000
  Br1 Br 0.37766 0.19966 0.61992 1.00000
  Br2 Br 0.34440 0.76216 0.81463 1.00000
  Br3 Br 0.89353 0.00103 0.18568 1.00000
  Br4 Br 0.33733 0.27483 0.05071 1.00000
  Br5 Br 0.90038 0.48644 0.95030 1.00000
  Cl1 Cl 0.71904 0.64841 0.38124 1.00000
  Cl2 Cl 0.39177 0.60637 0.43775 1.00000
  Cl3 Cl 0.91768 0.13913 0.55992 1.00000
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