Navigation

HEAS Data Platform · Materials Science Database

IBr3

Alexandria ALEX

Alex-ID: agm002804089 · Space group: I-42d (#122)

Basic Information

Formula
IBr3
Alex-ID
agm002804089
Elements
2
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
321.44
ų
Cell a
5.8642
Å
Cell b
5.8642
Å
Cell c
10.2257
Å
α angle
73.34
°
β angle
73.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IBr3
I
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4516
eV/atom
Formation energy
0.4275
eV/atom
Corrected total energy
-9.7178
eV
Raw total energy
-9.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6206
Total magnetisation
1.9268
μB

Additional Information

Prototype ID

AB3_577_spg122

Decomposition

IBr Br

Computed at

2016-02-12 03:58:26

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: agm002804089).

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 agm002804089
data_agm002804089
_cell_length_a     5.86417
_cell_length_b     5.86417
_cell_length_c     10.22566
_cell_angle_alpha  73.33723
_cell_angle_beta   73.33723
_cell_angle_gamma  90.00000
_cell_volume       321.43565
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Br3 Br 0.71672 0.12500 0.25000 1.00000
  Br4 Br 0.03328 0.62500 0.25000 1.00000
  Br5 Br 0.37500 0.28328 0.75000 1.00000
  Br6 Br 0.87500 0.96672 0.75000 1.00000
Get direct link