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HICl6

Alexandria ALEX

Alex-ID: agm005807571 · Space group: P1 (#1)

Basic Information

Formula
HICl6
Alex-ID
agm005807571
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.58
ų
Cell a
7.2429
Å
Cell b
8.2061
Å
Cell c
7.1718
Å
α angle
115.30
°
β angle
111.12
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HICl6
H
1.00 · 12.5%
I
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.6481
eV/atom
Corrected total energy
-17.4975
eV
Raw total energy
-17.4975
eV

Electronic Structure

Indirect band gap
1.7659
eV
Direct band gap
1.8148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_651_spg1

Decomposition

HCl5 ICl3 HCl

Computed at

2023-07-10 18:49:32.793952

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: agm005807571).

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 agm005807571
data_agm005807571
_cell_length_a     7.24290
_cell_length_b     8.20605
_cell_length_c     7.17184
_cell_angle_alpha  115.29506
_cell_angle_beta   111.12286
_cell_angle_gamma  111.18384
_cell_volume       284.57627
_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 0.95643 0.04803 0.79969 1.00000
  I1 I 0.49632 0.47882 0.53195 1.00000
  Cl1 Cl 0.85594 0.58846 0.90046 1.00000
  Cl2 Cl 0.84925 0.86111 0.56495 1.00000
  Cl3 Cl 0.22298 0.19034 0.50716 1.00000
  Cl4 Cl 0.12138 0.36303 0.14142 1.00000
  Cl5 Cl 0.52990 0.21879 0.23316 1.00000
  Cl6 Cl 0.46780 0.75142 0.82121 1.00000
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