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IClO

Alexandria ALEX

Alex-ID: agm005694780 · Space group: P-1 (#2)

Basic Information

Formula
IClO
Alex-ID
agm005694780
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.81
ų
Cell a
5.5243
Å
Cell b
4.5035
Å
Cell c
7.8246
Å
α angle
92.02
°
β angle
114.82
°
γ angle
79.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IClO
I
2.00 · 33.3%
Cl
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.4988
eV/atom
Corrected total energy
-18.5169
eV
Raw total energy
-17.1123
eV

Electronic Structure

Indirect band gap
0.4237
eV
Direct band gap
0.5432
eV
DOS at Fermi level
-0.1011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_407_spg2

Decomposition

ICl3 ICl I2O5

Computed at

2023-06-18 04:39:53.728004

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: agm005694780).

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 agm005694780
data_agm005694780
_cell_length_a     5.52433
_cell_length_b     4.50349
_cell_length_c     7.82461
_cell_angle_alpha  92.02423
_cell_angle_beta   114.81774
_cell_angle_gamma  79.92627
_cell_volume       173.80654
_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
  I1 I 0.29833 0.48896 0.78608 1.00000
  I2 I 0.70167 0.51104 0.21392 1.00000
  Cl1 Cl 0.17633 0.23544 0.37514 1.00000
  Cl2 Cl 0.82367 0.76456 0.62486 1.00000
  O1 O 0.70062 0.30669 0.98871 1.00000
  O2 O 0.29938 0.69331 0.01129 1.00000
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