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H2ICl6

Alexandria ALEX

Alex-ID: agm005685571 · Space group: C2/c (#15)

Basic Information

Formula
H2ICl6
Alex-ID
agm005685571
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
642.21
ų
Cell a
12.2414
Å
Cell b
12.2414
Å
Cell c
5.3782
Å
α angle
66.47
°
β angle
66.47
°
γ angle
96.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2ICl6
H
4.00 · 22.2%
I
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.6811
eV/atom
Corrected total energy
-43.3644
eV
Raw total energy
-43.3644
eV

Electronic Structure

Indirect band gap
0.2952
eV
Direct band gap
0.3130
eV
DOS at Fermi level
1.1984
Total magnetisation
2.0550
μB

Additional Information

Prototype ID

AB2C6_2703_spg15

Decomposition

HCl5 ICl3 HCl

Computed at

2023-07-14 15:33:38.565347

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: agm005685571).

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 agm005685571
data_agm005685571
_cell_length_a     12.24144
_cell_length_b     12.24144
_cell_length_c     5.37824
_cell_angle_alpha  66.47291
_cell_angle_beta   66.47291
_cell_angle_gamma  96.22957
_cell_volume       642.20716
_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
  H1 H 0.36319 0.33063 0.66788 1.00000
  H2 H 0.66937 0.63681 0.83212 1.00000
  H3 H 0.63681 0.66937 0.33212 1.00000
  H4 H 0.33063 0.36319 0.16788 1.00000
  I1 I 0.81887 0.18113 0.25000 1.00000
  I2 I 0.18113 0.81887 0.75000 1.00000
  Cl1 Cl 0.28456 0.41013 0.35352 1.00000
  Cl2 Cl 0.58987 0.71544 0.14648 1.00000
  Cl3 Cl 0.71544 0.58987 0.64648 1.00000
  Cl4 Cl 0.41013 0.28456 0.85352 1.00000
  Cl5 Cl 0.17745 0.62405 0.71334 1.00000
  Cl6 Cl 0.37595 0.82255 0.78666 1.00000
  Cl7 Cl 0.82255 0.37595 0.28666 1.00000
  Cl8 Cl 0.62405 0.17745 0.21334 1.00000
  Cl9 Cl 0.18588 0.01438 0.78234 1.00000
  Cl10 Cl 0.98562 0.81412 0.71766 1.00000
  Cl11 Cl 0.81412 0.98562 0.21766 1.00000
  Cl12 Cl 0.01438 0.18588 0.28234 1.00000
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