I3(BrCl4)2

Alexandria ALEX

Alex-ID: agm005647560 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

I3(BrCl4)2

Alex-ID

agm005647560

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,405.93

Å³

Cell a

9.8895

Cell b

8.5662

Cell c

22.6989

α angle

111.32

β angle

90.00

γ angle

125.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

I3(BrCl4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0950

eV/atom

Formation energy

-0.4320

eV/atom

Corrected total energy

-47.2855

Raw total energy

-47.2855

Electronic Structure

Indirect band gap

0.1330

Direct band gap

0.1330

DOS at Fermi level

9.2592

Total magnetisation

1.4794

μB

Additional Information

Prototype ID

A2B3C8_339_spg15

Decomposition

IBrCl ICl3 Br

Computed at

2023-06-16 01:45:55.072329

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: agm005647560).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647560
data_agm005647560
_cell_length_a     9.88949
_cell_length_b     8.56615
_cell_length_c     22.69892
_cell_angle_alpha  111.32348
_cell_angle_beta   90.00000
_cell_angle_gamma  125.25682
_cell_volume       1405.93083
_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 0.11474 0.00000 0.25000 1.00000
  I2 I 0.88526 1.00000 0.75000 1.00000
  I3 I 0.93090 0.31262 0.54838 1.00000
  I4 I 0.61828 0.68738 0.95162 1.00000
  I5 I 0.06910 0.68738 0.45162 1.00000
  I6 I 0.38172 0.31262 0.04838 1.00000
  Br1 Br 0.95495 0.54652 0.86797 1.00000
  Br2 Br 0.40843 0.45348 0.63203 1.00000
  Br3 Br 0.04505 0.45348 0.13203 1.00000
  Br4 Br 0.59157 0.54652 0.36797 1.00000
  Cl1 Cl 0.37844 0.59361 0.03037 1.00000
  Cl2 Cl 0.78483 0.40639 0.46963 1.00000
  Cl3 Cl 0.62156 0.40639 0.96963 1.00000
  Cl4 Cl 0.21517 0.59361 0.53037 1.00000
  Cl5 Cl 0.37705 0.05133 0.06796 1.00000
  Cl6 Cl 0.32572 0.94867 0.43204 1.00000
  Cl7 Cl 0.62295 0.94867 0.93204 1.00000
  Cl8 Cl 0.67428 0.05133 0.56796 1.00000
  Cl9 Cl 0.13563 0.24924 0.12421 1.00000
  Cl10 Cl 0.88638 0.75076 0.37579 1.00000
  Cl11 Cl 0.06408 0.34517 0.85803 1.00000
  Cl12 Cl 0.71891 0.65483 0.64197 1.00000
  Cl13 Cl 0.93592 0.65483 0.14197 1.00000
  Cl14 Cl 0.28109 0.34517 0.35803 1.00000
  Cl15 Cl 0.11362 0.24924 0.62421 1.00000
  Cl16 Cl 0.86437 0.75076 0.87579 1.00000

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