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InCl2

Alexandria ALEX

Alex-ID: agm005441798 · Space group: Cmcm (#63)

Basic Information

Formula
InCl2
Alex-ID
agm005441798
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
189.59
ų
Cell a
12.7371
Å
Cell b
12.7371
Å
Cell c
4.1338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.58
°

Composition

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

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
-1.1492
eV/atom
Corrected total energy
-17.4499
eV
Raw total energy
-17.4499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.2040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2143_spg63

Decomposition

InCl2

Computed at

2023-03-19 08:33:17.731852

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: agm005441798).

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 agm005441798
data_agm005441798
_cell_length_a     12.73707
_cell_length_b     12.73707
_cell_length_c     4.13381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.57886
_cell_volume       189.58688
_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 0.11272 0.88728 0.25000 1.00000
  In2 In 0.88728 0.11272 0.75000 1.00000
  Cl1 Cl 0.42564 0.57436 0.25000 1.00000
  Cl2 Cl 0.57436 0.42564 0.75000 1.00000
  Cl3 Cl 0.68756 0.31244 0.25000 1.00000
  Cl4 Cl 0.31244 0.68756 0.75000 1.00000
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