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H3IBr2

Alexandria ALEX

Alex-ID: agm005705304 · Space group: Cmc2_1 (#36)

Basic Information

Formula
H3IBr2
Alex-ID
agm005705304
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
387.43
ų
Cell a
5.6253
Å
Cell b
11.8852
Å
Cell c
11.8852
Å
α angle
150.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3IBr2
H
6.00 · 50.0%
I
2.00 · 16.7%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2216
eV/atom
Corrected total energy
-31.8896
eV
Raw total energy
-31.8896
eV

Electronic Structure

Indirect band gap
4.0058
eV
Direct band gap
4.0064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1960_spg36

Decomposition

H2Br I HBr

Computed at

2023-07-10 18:13:14.413324

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: agm005705304).

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 agm005705304
data_agm005705304
_cell_length_a     5.62527
_cell_length_b     11.88517
_cell_length_c     11.88516
_cell_angle_alpha  150.81858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.43338
_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
  H1 H 0.24456 0.72137 0.37880 1.00000
  H2 H 0.74456 0.62120 0.27863 1.00000
  H3 H 0.24456 0.37880 0.72137 1.00000
  H4 H 0.74456 0.27863 0.62120 1.00000
  H5 H 0.14857 0.94774 0.94774 1.00000
  H6 H 0.64857 0.05226 0.05226 1.00000
  I1 I 0.94962 0.74097 0.74097 1.00000
  I2 I 0.44962 0.25903 0.25903 1.00000
  Br1 Br 0.43535 0.88811 0.54543 1.00000
  Br2 Br 0.93535 0.45457 0.11189 1.00000
  Br3 Br 0.43535 0.54543 0.88811 1.00000
  Br4 Br 0.93535 0.11189 0.45457 1.00000
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