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Zn(HgBr3)2

Alexandria ALEX

Alex-ID: agm005693858 · Space group: C2/c (#15)

Basic Information

Formula
Zn(HgBr3)2
Alex-ID
agm005693858
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
706.56
ų
Cell a
7.1173
Å
Cell b
10.5491
Å
Cell c
10.5491
Å
α angle
89.00
°
β angle
71.21
°
γ angle
71.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(HgBr3)2
Zn
2.00 · 11.1%
Hg
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.5652
eV/atom
Corrected total energy
-34.2490
eV
Raw total energy
-34.2490
eV

Electronic Structure

Indirect band gap
2.0236
eV
Direct band gap
2.0236
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

HgBr2 ZnBr2

Computed at

2023-07-10 17:43:19.145206

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: agm005693858).

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 agm005693858
data_agm005693858
_cell_length_a     7.11732
_cell_length_b     10.54913
_cell_length_c     10.54913
_cell_angle_alpha  88.99839
_cell_angle_beta   71.20867
_cell_angle_gamma  71.20866
_cell_volume       706.56254
_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
  Zn1 Zn 0.25000 0.22059 0.77941 1.00000
  Zn2 Zn 0.75000 0.77941 0.22059 1.00000
  Hg1 Hg 0.06489 0.64787 0.81537 1.00000
  Hg2 Hg 0.43511 0.18463 0.35213 1.00000
  Hg3 Hg 0.93511 0.35213 0.18463 1.00000
  Hg4 Hg 0.56489 0.81537 0.64787 1.00000
  Br1 Br 0.23156 0.78702 0.61248 1.00000
  Br2 Br 0.26844 0.38752 0.21298 1.00000
  Br3 Br 0.76844 0.21298 0.38752 1.00000
  Br4 Br 0.73156 0.61248 0.78702 1.00000
  Br5 Br 0.87283 0.79322 0.40832 1.00000
  Br6 Br 0.62717 0.59168 0.20678 1.00000
  Br7 Br 0.12717 0.20678 0.59168 1.00000
  Br8 Br 0.37283 0.40832 0.79322 1.00000
  Br9 Br 0.06108 0.77888 0.03155 1.00000
  Br10 Br 0.43892 0.96845 0.22112 1.00000
  Br11 Br 0.93892 0.22112 0.96845 1.00000
  Br12 Br 0.56108 0.03155 0.77888 1.00000
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