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I2Br6Cl

Alexandria ALEX

Alex-ID: agm005652099 · Space group: C2/c (#15)

Basic Information

Formula
I2Br6Cl
Alex-ID
agm005652099
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
986.51
ų
Cell a
12.1016
Å
Cell b
12.1016
Å
Cell c
15.3924
Å
α angle
69.39
°
β angle
69.39
°
γ angle
129.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I2Br6Cl
I
4.00 · 22.2%
Br
12.00 · 66.7%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-29.3091
eV
Raw total energy
-29.3091
eV

Electronic Structure

Indirect band gap
0.0153
eV
Direct band gap
0.0834
eV
DOS at Fermi level
10.5142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2149_spg15

Decomposition

IBrCl IBr Br

Computed at

2023-07-07 00:38:35.920676

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: agm005652099).

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 agm005652099
data_agm005652099
_cell_length_a     12.10164
_cell_length_b     12.10164
_cell_length_c     15.39244
_cell_angle_alpha  69.38558
_cell_angle_beta   69.38553
_cell_angle_gamma  129.41576
_cell_volume       986.50542
_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 0.36398 0.12611 0.38722 1.00000
  I2 I 0.87389 0.63602 0.11278 1.00000
  I3 I 0.63602 0.87389 0.61278 1.00000
  I4 I 0.12611 0.36398 0.88721 1.00000
  Br1 Br 0.37673 0.48369 0.45660 1.00000
  Br2 Br 0.51631 0.62327 0.04340 1.00000
  Br3 Br 0.62327 0.51631 0.54340 1.00000
  Br4 Br 0.48369 0.37673 0.95660 1.00000
  Br5 Br 0.83600 0.57346 0.85707 1.00000
  Br6 Br 0.42654 0.16400 0.64293 1.00000
  Br7 Br 0.16400 0.42654 0.14293 1.00000
  Br8 Br 0.57346 0.83600 0.35707 1.00000
  Br9 Br 0.15160 0.96989 0.06160 1.00000
  Br10 Br 0.03011 0.84840 0.43840 1.00000
  Br11 Br 0.84840 0.03011 0.93840 1.00000
  Br12 Br 0.96989 0.15160 0.56160 1.00000
  Cl1 Cl 0.79583 0.20417 0.25000 1.00000
  Cl2 Cl 0.20417 0.79583 0.75000 1.00000
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