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In4Hg2Br3

Alexandria ALEX

Alex-ID: agm005657351 · Space group: C2/c (#15)

Basic Information

Formula
In4Hg2Br3
Alex-ID
agm005657351
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.03
ų
Cell a
6.5800
Å
Cell b
10.1012
Å
Cell c
10.1012
Å
α angle
98.78
°
β angle
99.67
°
γ angle
99.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Hg2Br3
In
8.00 · 44.4%
Hg
4.00 · 22.2%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.3273
eV/atom
Corrected total energy
-39.5291
eV
Raw total energy
-39.5291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
3.2583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_557_spg15

Decomposition

In Hg InBr

Computed at

2023-06-26 19:27:24.696296

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: agm005657351).

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 agm005657351
data_agm005657351
_cell_length_a     6.58002
_cell_length_b     10.10116
_cell_length_c     10.10116
_cell_angle_alpha  98.77986
_cell_angle_beta   99.67207
_cell_angle_gamma  99.67207
_cell_volume       641.03053
_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 0.53784 0.25155 0.99114 1.00000
  In2 In 0.96216 0.00886 0.74845 1.00000
  In3 In 0.46216 0.74845 0.00886 1.00000
  In4 In 0.03784 0.99114 0.25155 1.00000
  In5 In 0.87932 0.32584 0.31278 1.00000
  In6 In 0.62068 0.68722 0.67416 1.00000
  In7 In 0.12068 0.67416 0.68722 1.00000
  In8 In 0.37932 0.31278 0.32584 1.00000
  Hg1 Hg 0.64641 0.56079 0.19698 1.00000
  Hg2 Hg 0.85359 0.80302 0.43921 1.00000
  Hg3 Hg 0.35359 0.43921 0.80302 1.00000
  Hg4 Hg 0.14641 0.19698 0.56079 1.00000
  Br1 Br 0.05703 0.21325 0.01366 1.00000
  Br2 Br 0.44297 0.98634 0.78675 1.00000
  Br3 Br 0.94297 0.78675 0.98634 1.00000
  Br4 Br 0.55703 0.01366 0.21325 1.00000
  Br5 Br 0.75000 0.40384 0.59616 1.00000
  Br6 Br 0.25000 0.59616 0.40384 1.00000
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