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Hg7Br12Cl

Alexandria ALEX

Alex-ID: agm005804475 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hg7Br12Cl
Alex-ID
agm005804475
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
810.21
ų
Cell a
10.0473
Å
Cell b
10.0473
Å
Cell c
10.0473
Å
α angle
108.40
°
β angle
108.40
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg7Br12Cl
Hg
7.00 · 35.0%
Br
12.00 · 60.0%
Cl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.4141
eV/atom
Corrected total energy
-32.1362
eV
Raw total energy
-32.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1399
eV
DOS at Fermi level
5.4147
Total magnetisation
0.5759
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

HgBr2 HgCl

Computed at

2023-07-15 17:56:11.756890

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: agm005804475).

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 agm005804475
data_agm005804475
_cell_length_a     10.04729
_cell_length_b     10.04729
_cell_length_c     10.04729
_cell_angle_alpha  108.40198
_cell_angle_beta   108.40199
_cell_angle_gamma  108.40197
_cell_volume       810.20884
_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 0.94916 0.65378 0.90233 1.00000
  Hg2 Hg 0.34622 0.09767 0.05084 1.00000
  Hg3 Hg 0.09767 0.05084 0.34622 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.90233 0.94916 0.65378 1.00000
  Hg6 Hg 0.65378 0.90233 0.94916 1.00000
  Hg7 Hg 0.05084 0.34622 0.09767 1.00000
  Br1 Br 0.99295 0.31876 0.82700 1.00000
  Br2 Br 0.68124 0.17300 0.00705 1.00000
  Br3 Br 0.38504 0.14185 0.42423 1.00000
  Br4 Br 0.85815 0.57577 0.61496 1.00000
  Br5 Br 0.17300 0.00705 0.68124 1.00000
  Br6 Br 0.57577 0.61496 0.85815 1.00000
  Br7 Br 0.42423 0.38504 0.14185 1.00000
  Br8 Br 0.82700 0.99295 0.31876 1.00000
  Br9 Br 0.14185 0.42423 0.38504 1.00000
  Br10 Br 0.61496 0.85815 0.57577 1.00000
  Br11 Br 0.31876 0.82700 0.99295 1.00000
  Br12 Br 0.00705 0.68124 0.17300 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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