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InCl2

Alexandria ALEX

Alex-ID: agm005447365 · Space group: C2/m (#12)

Basic Information

Formula
InCl2
Alex-ID
agm005447365
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.68
ų
Cell a
7.5263
Å
Cell b
7.5263
Å
Cell c
9.1170
Å
α angle
43.53
°
β angle
43.53
°
γ angle
30.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCl2
In
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.3645
eV/atom
Corrected total energy
-18.7417
eV
Raw total energy
-18.7417
eV

Electronic Structure

Indirect band gap
2.0463
eV
Direct band gap
2.0699
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2639_spg12

Decomposition

InCl2

Computed at

2023-03-19 09:06:39.452985

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: agm005447365).

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 agm005447365
data_agm005447365
_cell_length_a     7.52635
_cell_length_b     7.52635
_cell_length_c     9.11696
_cell_angle_alpha  43.53122
_cell_angle_beta   43.53122
_cell_angle_gamma  30.66136
_cell_volume       173.67526
_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 0.93844 0.93844 0.21596 1.00000
  In2 In 0.06156 0.06156 0.78404 1.00000
  Cl1 Cl 0.43803 0.43803 0.80053 1.00000
  Cl2 Cl 0.23635 0.23635 0.36269 1.00000
  Cl3 Cl 0.76365 0.76365 0.63731 1.00000
  Cl4 Cl 0.56197 0.56197 0.19947 1.00000
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