Navigation

HEAS Data Platform · Materials Science Database

HIBr2

Alexandria ALEX

Alex-ID: agm005759010 · Space group: Cm (#8)

Basic Information

Formula
HIBr2
Alex-ID
agm005759010
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
158.09
ų
Cell a
7.1845
Å
Cell b
6.7064
Å
Cell c
6.7064
Å
α angle
40.59
°
β angle
51.80
°
γ angle
51.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HIBr2
H
1.00 · 25.0%
I
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-8.5921
eV
Raw total energy
-8.5921
eV

Electronic Structure

Indirect band gap
1.5588
eV
Direct band gap
1.6019
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8976_spg8

Decomposition

IBr HBr

Computed at

2023-07-10 18:51:42.414836

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: agm005759010).

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 agm005759010
data_agm005759010
_cell_length_a     7.18449
_cell_length_b     6.70643
_cell_length_c     6.70644
_cell_angle_alpha  40.59381
_cell_angle_beta   51.80444
_cell_angle_gamma  51.80441
_cell_volume       158.09268
_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 0.96922 0.88301 0.88301 1.00000
  I1 I 0.52685 0.51933 0.51933 1.00000
  Br1 Br 0.20680 0.84604 0.84604 1.00000
  Br2 Br 0.79722 0.25151 0.25151 1.00000
Get direct link