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In3(HCl)2

Alexandria ALEX

Alex-ID: agm005555434 · Space group: C2/m (#12)

Basic Information

Formula
In3(HCl)2
Alex-ID
agm005555434
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.82
ų
Cell a
4.4396
Å
Cell b
3.6241
Å
Cell c
14.1174
Å
α angle
62.04
°
β angle
80.95
°
γ angle
52.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(HCl)2
In
3.00 · 42.9%
H
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
-0.3850
eV/atom
Corrected total energy
-19.9915
eV
Raw total energy
-19.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_652_spg12

Decomposition

InHCl In

Computed at

2023-06-07 02:29:34.354666

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: agm005555434).

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 agm005555434
data_agm005555434
_cell_length_a     4.43964
_cell_length_b     3.62407
_cell_length_c     14.11740
_cell_angle_alpha  62.04076
_cell_angle_beta   80.95361
_cell_angle_gamma  52.22783
_cell_volume       155.81853
_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 0.50000 0.00000 0.00000 1.00000
  In2 In 0.25029 0.11889 0.38054 1.00000
  In3 In 0.74971 0.88111 0.61946 1.00000
  H1 H 0.22216 0.51542 0.04027 1.00000
  H2 H 0.77784 0.48458 0.95973 1.00000
  Cl1 Cl 0.22322 0.77774 0.77583 1.00000
  Cl2 Cl 0.77678 0.22226 0.22417 1.00000
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