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I4Br3Cl2

Alexandria ALEX

Alex-ID: agm005652128 · Space group: P-1 (#2)

Basic Information

Formula
I4Br3Cl2
Alex-ID
agm005652128
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
906.50
ų
Cell a
16.6215
Å
Cell b
12.2490
Å
Cell c
8.5619
Å
α angle
108.57
°
β angle
88.60
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I4Br3Cl2
I
8.00 · 44.4%
Br
6.00 · 33.3%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-30.2335
eV
Raw total energy
-30.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
5.5542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_800_spg2

Decomposition

IBrCl IBr ICl

Computed at

2023-06-27 01:14:14.801852

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: agm005652128).

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 agm005652128
data_agm005652128
_cell_length_a     16.62149
_cell_length_b     12.24900
_cell_length_c     8.56186
_cell_angle_alpha  108.57382
_cell_angle_beta   88.60289
_cell_angle_gamma  143.12647
_cell_volume       906.50121
_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 0.51659 0.87202 0.37466 1.00000
  I2 I 0.02690 0.72439 0.13058 1.00000
  I3 I 0.48341 0.12798 0.62534 1.00000
  I4 I 0.97310 0.27561 0.86942 1.00000
  I5 I 0.94351 0.11308 0.49743 1.00000
  I6 I 0.50610 0.41862 0.85306 1.00000
  I7 I 0.05649 0.88692 0.50257 1.00000
  I8 I 0.49390 0.58138 0.14694 1.00000
  Br1 Br 0.98958 0.89471 0.02437 1.00000
  Br2 Br 0.54908 0.98346 0.14168 1.00000
  Br3 Br 0.01042 0.10529 0.97563 1.00000
  Br4 Br 0.45092 0.01654 0.85832 1.00000
  Br5 Br 0.22150 0.43220 0.55184 1.00000
  Br6 Br 0.77850 0.56780 0.44816 1.00000
  Cl1 Cl 0.50574 0.25095 0.39475 1.00000
  Cl2 Cl 0.99929 0.57143 0.82663 1.00000
  Cl3 Cl 0.49426 0.74905 0.60525 1.00000
  Cl4 Cl 0.00071 0.42857 0.17337 1.00000
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