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In6Br5Cl7

Alexandria ALEX

Alex-ID: agm005580445 · Space group: Amm2 (#38)

Basic Information

Formula
In6Br5Cl7
Alex-ID
agm005580445
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
620.53
ų
Cell a
7.1250
Å
Cell b
7.1250
Å
Cell c
12.2815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
84.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6Br5Cl7
In
6.00 · 33.3%
Br
5.00 · 27.8%
Cl
7.00 · 38.9%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.0951
eV/atom
Corrected total energy
-53.4718
eV
Raw total energy
-53.4718
eV

Electronic Structure

Indirect band gap
1.3928
eV
Direct band gap
1.5919
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C7_3_spg38

Decomposition

InCl2 In2Br3 InCl3

Computed at

2023-06-08 13:46:02.283105

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: agm005580445).

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 agm005580445
data_agm005580445
_cell_length_a     7.12499
_cell_length_b     7.12499
_cell_length_c     12.28153
_cell_angle_alpha  90.00189
_cell_angle_beta   90.00187
_cell_angle_gamma  84.43119
_cell_volume       620.53479
_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 0.00358 0.00358 0.16747 1.00000
  In2 In 0.00361 0.00362 0.83260 1.00000
  In3 In 0.97137 0.97137 0.50003 1.00000
  In4 In 0.49925 0.49925 0.33610 1.00000
  In5 In 0.50451 0.50451 0.99997 1.00000
  In6 In 0.49926 0.49926 0.66385 1.00000
  Br1 Br 0.32454 0.32454 0.16653 1.00000
  Br2 Br 0.32454 0.32454 0.83343 1.00000
  Br3 Br 0.31922 0.31922 0.49998 1.00000
  Br4 Br 0.68000 0.68000 0.16929 1.00000
  Br5 Br 0.68001 0.68001 0.83069 1.00000
  Cl1 Cl 0.24298 0.76513 0.00000 1.00000
  Cl2 Cl 0.24428 0.76526 0.66451 1.00000
  Cl3 Cl 0.24428 0.76526 0.33552 1.00000
  Cl4 Cl 0.66291 0.66291 0.49999 1.00000
  Cl5 Cl 0.76513 0.24298 0.00000 1.00000
  Cl6 Cl 0.76526 0.24428 0.66451 1.00000
  Cl7 Cl 0.76526 0.24428 0.33552 1.00000
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