Navigation

HEAS Data Platform · Materials Science Database

In(BrCl3)2

Alexandria ALEX

Alex-ID: agm005774924 · Space group: P-1 (#2)

Basic Information

Formula
In(BrCl3)2
Alex-ID
agm005774924
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.59
ų
Cell a
4.0948
Å
Cell b
9.9864
Å
Cell c
10.2281
Å
α angle
123.13
°
β angle
91.94
°
γ angle
113.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(BrCl3)2
In
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.6934
eV/atom
Corrected total energy
-19.8791
eV
Raw total energy
-19.8791
eV

Electronic Structure

Indirect band gap
0.0025
eV
Direct band gap
0.1567
eV
DOS at Fermi level
4.3297
Total magnetisation
0.7588
μB

Additional Information

Prototype ID

AB2C6_2058_spg2

Decomposition

InCl4 BrCl

Computed at

2023-07-06 21:28:46.503494

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: agm005774924).

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 agm005774924
data_agm005774924
_cell_length_a     4.09482
_cell_length_b     9.98644
_cell_length_c     10.22814
_cell_angle_alpha  123.13245
_cell_angle_beta   91.93946
_cell_angle_gamma  113.20010
_cell_volume       304.59366
_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 0.00000 0.00000 1.00000
  Br1 Br 0.34710 0.82820 0.05187 1.00000
  Br2 Br 0.65290 0.17180 0.94813 1.00000
  Cl1 Cl 0.89512 0.53598 0.24754 1.00000
  Cl2 Cl 0.10488 0.46402 0.75246 1.00000
  Cl3 Cl 0.72031 0.74734 0.70616 1.00000
  Cl4 Cl 0.91411 0.19965 0.55527 1.00000
  Cl5 Cl 0.08589 0.80035 0.44473 1.00000
  Cl6 Cl 0.27969 0.25266 0.29384 1.00000
Get direct link