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In(Hg3Br)2

Alexandria ALEX

Alex-ID: agm005690562 · Space group: C2/m (#12)

Basic Information

Formula
In(Hg3Br)2
Alex-ID
agm005690562
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.21
ų
Cell a
4.2735
Å
Cell b
7.6533
Å
Cell c
10.1793
Å
α angle
67.92
°
β angle
90.94
°
γ angle
92.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Hg3Br)2
In
1.00 · 11.1%
Hg
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-9.5606
eV
Raw total energy
-9.5606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1876_spg12

Decomposition

InBr2 Hg

Computed at

2023-07-06 12:10:19.214803

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: agm005690562).

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 agm005690562
data_agm005690562
_cell_length_a     4.27349
_cell_length_b     7.65333
_cell_length_c     10.17928
_cell_angle_alpha  67.91837
_cell_angle_beta   90.94036
_cell_angle_gamma  92.50213
_cell_volume       308.21306
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25081 0.85317 0.58395 1.00000
  Hg2 Hg 0.74919 0.14683 0.41605 1.00000
  Hg3 Hg 0.25407 0.35858 0.00000 1.00000
  Hg4 Hg 0.25081 0.43712 0.41605 1.00000
  Hg5 Hg 0.74919 0.56288 0.58395 1.00000
  Hg6 Hg 0.74593 0.64142 1.00000 1.00000
  Br1 Br 0.50000 0.88488 0.23025 1.00000
  Br2 Br 0.50000 0.11512 0.76975 1.00000
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