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In6I5Br2

Alexandria ALEX

Alex-ID: agm005648643 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
In6I5Br2
Alex-ID
agm005648643
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,042.71
ų
Cell a
4.9502
Å
Cell b
13.4572
Å
Cell c
15.6527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6I5Br2
In
12.00 · 46.2%
I
10.00 · 38.5%
Br
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.4607
eV/atom
Corrected total energy
-67.4062
eV
Raw total energy
-67.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

InI2 In2Br3 InI

Computed at

2023-06-19 18:09:47.782695

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: agm005648643).

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 agm005648643
data_agm005648643
_cell_length_a     4.95018
_cell_length_b     13.45718
_cell_length_c     15.65271
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1042.71186
_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
  In1 In 0.00000 0.16503 0.37619 1.00000
  In2 In 0.00000 0.83497 0.62381 1.00000
  In3 In 0.00000 0.66503 0.12381 1.00000
  In4 In 0.00000 0.33497 0.87619 1.00000
  In5 In 0.50000 0.31874 0.13097 1.00000
  In6 In 0.50000 0.68126 0.86903 1.00000
  In7 In 0.50000 0.81874 0.36903 1.00000
  In8 In 0.50000 0.18126 0.63097 1.00000
  In9 In 0.00000 0.49940 0.39077 1.00000
  In10 In 0.00000 0.50060 0.60923 1.00000
  In11 In 0.00000 0.99940 0.10923 1.00000
  In12 In 0.00000 0.00060 0.89077 1.00000
  I1 I 0.50000 0.32897 0.46056 1.00000
  I2 I 0.50000 0.67103 0.53944 1.00000
  I3 I 0.50000 0.82897 0.03944 1.00000
  I4 I 0.50000 0.17103 0.96056 1.00000
  I5 I 0.50000 0.60366 0.27018 1.00000
  I6 I 0.50000 0.39634 0.72982 1.00000
  I7 I 0.50000 0.10366 0.22982 1.00000
  I8 I 0.50000 0.89634 0.77018 1.00000
  I9 I 0.50000 0.50000 0.00000 1.00000
  I10 I 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.35564 0.23270 1.00000
  Br2 Br 0.00000 0.64436 0.76730 1.00000
  Br3 Br 0.00000 0.85564 0.26730 1.00000
  Br4 Br 0.00000 0.14436 0.73270 1.00000
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