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Hg3IBr5

Alexandria ALEX

Alex-ID: agm047989336 · Space group: P-1 (#2)

Basic Information

Formula
Hg3IBr5
Alex-ID
agm047989336
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
722.74
ų
Cell a
7.2202
Å
Cell b
8.9775
Å
Cell c
11.7545
Å
α angle
103.11
°
β angle
99.11
°
γ angle
97.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3IBr5
Hg
6.00 · 33.3%
I
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.3870
eV/atom
Corrected total energy
-28.9597
eV
Raw total energy
-28.9597
eV

Electronic Structure

Indirect band gap
2.2136
eV
Direct band gap
2.2233
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_250_spg12

Decomposition

HgI2 HgBr2

Computed at

2025-01-04 01:55:46

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: agm047989336).

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 agm047989336
data_agm047989336
_cell_length_a     7.22016
_cell_length_b     8.97754
_cell_length_c     11.75447
_cell_angle_alpha  103.11014
_cell_angle_beta   99.11087
_cell_angle_gamma  97.01373
_cell_volume       722.73556
_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 0.50239 0.66792 0.16741 1.00000
  Hg2 Hg 0.99675 0.65909 0.66820 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Hg5 Hg 0.49761 0.33208 0.83259 1.00000
  Hg6 Hg 0.00325 0.34091 0.33180 1.00000
  I1 I 0.26264 0.16668 0.28104 1.00000
  I2 I 0.73736 0.83332 0.71896 1.00000
  Br1 Br 0.74176 0.32125 0.70658 1.00000
  Br2 Br 0.74533 0.65710 0.04093 1.00000
  Br3 Br 0.23863 0.82986 0.95098 1.00000
  Br4 Br 0.23714 0.49164 0.61791 1.00000
  Br5 Br 0.76286 0.50836 0.38209 1.00000
  Br6 Br 0.76137 0.17014 0.04902 1.00000
  Br7 Br 0.25583 0.00637 0.62720 1.00000
  Br8 Br 0.25467 0.34290 0.95907 1.00000
  Br9 Br 0.25824 0.67875 0.29342 1.00000
  Br10 Br 0.74417 0.99363 0.37280 1.00000
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