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In2Cl

Alexandria ALEX

Alex-ID: agm005447366 · Space group: Imma (#74)

Basic Information

Formula
In2Cl
Alex-ID
agm005447366
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.93
ų
Cell a
6.8787
Å
Cell b
6.8787
Å
Cell c
6.8787
Å
α angle
133.17
°
β angle
129.66
°
γ angle
71.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Cl
In
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.5490
eV/atom
Corrected total energy
-16.8804
eV
Raw total energy
-16.8804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_349_spg141

Decomposition

InCl In

Computed at

2023-03-19 09:26:31.039791

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: agm005447366).

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 agm005447366
data_agm005447366
_cell_length_a     6.87870
_cell_length_b     6.87870
_cell_length_c     6.87870
_cell_angle_alpha  133.17003
_cell_angle_beta   129.65532
_cell_angle_gamma  71.19591
_cell_volume       178.93197
_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 0.06839 0.31839 0.75000 1.00000
  In2 In 0.93161 0.68161 0.25000 1.00000
  In3 In 0.76509 0.01509 0.75000 1.00000
  In4 In 0.23491 0.98491 0.25000 1.00000
  Cl1 Cl 0.36288 0.61288 0.75000 1.00000
  Cl2 Cl 0.63712 0.38712 0.25000 1.00000
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