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In2(ICl)3

Alexandria ALEX

Alex-ID: agm071348876 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
In2(ICl)3
Alex-ID
agm071348876
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,386.85
ų
Cell a
11.1518
Å
Cell b
11.1518
Å
Cell c
11.1518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2(ICl)3
In
8.00 · 25.0%
I
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.9995
eV/atom
Corrected total energy
-87.7890
eV
Raw total energy
-87.7889
eV

Electronic Structure

Indirect band gap
2.4459
eV
Direct band gap
2.4899
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1856_spg212

Decomposition

InI3 InCl3

Computed at

2024-09-09 13:14:49.692284

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: agm071348876).

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 agm071348876
data_agm071348876
_cell_length_a     11.15176
_cell_length_b     11.15176
_cell_length_c     11.15176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1386.85370
_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 0.34452 0.34452 0.34452 1.00000
  In2 In 0.15548 0.65548 0.84452 1.00000
  In3 In 0.65548 0.84452 0.15548 1.00000
  In4 In 0.84452 0.15548 0.65548 1.00000
  In5 In 0.59452 0.09452 0.40548 1.00000
  In6 In 0.90548 0.90548 0.90548 1.00000
  In7 In 0.09452 0.40548 0.59452 1.00000
  In8 In 0.40548 0.59452 0.09452 1.00000
  I1 I 0.12500 0.66618 0.58382 1.00000
  I2 I 0.37500 0.33382 0.08382 1.00000
  I3 I 0.87500 0.16618 0.91618 1.00000
  I4 I 0.62500 0.83382 0.41618 1.00000
  I5 I 0.58382 0.12500 0.66618 1.00000
  I6 I 0.08382 0.37500 0.33382 1.00000
  I7 I 0.91618 0.87500 0.16618 1.00000
  I8 I 0.41618 0.62500 0.83382 1.00000
  I9 I 0.66618 0.58382 0.12500 1.00000
  I10 I 0.33382 0.08382 0.37500 1.00000
  I11 I 0.16618 0.91618 0.87500 1.00000
  I12 I 0.83382 0.41618 0.62500 1.00000
  Cl1 Cl 0.12500 0.42591 0.82409 1.00000
  Cl2 Cl 0.37500 0.57409 0.32409 1.00000
  Cl3 Cl 0.87500 0.92591 0.67591 1.00000
  Cl4 Cl 0.62500 0.07409 0.17591 1.00000
  Cl5 Cl 0.82409 0.12500 0.42591 1.00000
  Cl6 Cl 0.32409 0.37500 0.57409 1.00000
  Cl7 Cl 0.67591 0.87500 0.92591 1.00000
  Cl8 Cl 0.17591 0.62500 0.07409 1.00000
  Cl9 Cl 0.42591 0.82409 0.12500 1.00000
  Cl10 Cl 0.57409 0.32409 0.37500 1.00000
  Cl11 Cl 0.92591 0.67591 0.87500 1.00000
  Cl12 Cl 0.07409 0.17591 0.62500 1.00000
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