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I2Br

Alexandria ALEX

Alex-ID: agm002041663 · Space group: P1 (#1)

Basic Information

Formula
I2Br
Alex-ID
agm002041663
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.46
ų
Cell a
5.5842
Å
Cell b
6.1807
Å
Cell c
10.1862
Å
α angle
75.92
°
β angle
81.79
°
γ angle
87.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I2Br
I
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-9.7065
eV
Raw total energy
-9.7065
eV

Electronic Structure

Indirect band gap
1.6214
eV
Direct band gap
1.6788
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1182_spg1

Decomposition

I2Br

Computed at

2021-09-30 07:12:28

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: agm002041663).

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 agm002041663
data_agm002041663
_cell_length_a     5.58415
_cell_length_b     6.18072
_cell_length_c     10.18620
_cell_angle_alpha  75.91705
_cell_angle_beta   81.79033
_cell_angle_gamma  87.05235
_cell_volume       337.45527
_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 0.09040 0.26558 0.23398 1.00000
  I2 I 0.43063 0.20244 0.98798 1.00000
  I3 I 0.01376 0.46599 0.64975 1.00000
  I4 I 0.74753 0.31730 0.46354 1.00000
  Br1 Br 0.62182 0.82977 0.10933 1.00000
  Br2 Br 0.24180 0.61508 0.83225 1.00000
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