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InCl3

Alexandria ALEX

Alex-ID: agm005496089 · Space group: Cmcm (#63)

Basic Information

Formula
InCl3
Alex-ID
agm005496089
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.92
ų
Cell a
8.8047
Å
Cell b
8.8047
Å
Cell c
3.4377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCl3
In
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.4258
eV/atom
Corrected total energy
-24.4689
eV
Raw total energy
-24.4689
eV

Electronic Structure

Indirect band gap
3.1406
eV
Direct band gap
3.1406
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_80_spg11

Decomposition

InCl3

Computed at

2023-03-18 17:37:00.271246

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: agm005496089).

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 agm005496089
data_agm005496089
_cell_length_a     8.80469
_cell_length_b     8.80469
_cell_length_c     3.43773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.74802
_cell_volume       260.91964
_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 0.71048 0.28952 0.75000 1.00000
  In2 In 0.28952 0.71048 0.25000 1.00000
  Cl1 Cl 0.14877 0.85123 0.75000 1.00000
  Cl2 Cl 0.85123 0.14877 0.25000 1.00000
  Cl3 Cl 0.51123 0.78841 0.75000 1.00000
  Cl4 Cl 0.48877 0.21159 0.25000 1.00000
  Cl5 Cl 0.78841 0.51123 0.25000 1.00000
  Cl6 Cl 0.21159 0.48877 0.75000 1.00000
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