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I(Cl3O)2

Alexandria ALEX

Alex-ID: agm005759630 · Space group: C2/c (#15)

Basic Information

Formula
I(Cl3O)2
Alex-ID
agm005759630
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.88
ų
Cell a
7.9892
Å
Cell b
8.6991
Å
Cell c
8.6991
Å
α angle
88.67
°
β angle
96.47
°
γ angle
96.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I(Cl3O)2
I
2.00 · 11.1%
Cl
12.00 · 66.7%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.4521
eV/atom
Corrected total energy
-46.1169
eV
Raw total energy
-43.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
8.0347
Total magnetisation
4.5683
μB

Additional Information

Prototype ID

AB2C6_2975_spg15

Decomposition

Cl2O ICl3 I2O5

Computed at

2023-07-09 05:24:16.114798

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: agm005759630).

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 agm005759630
data_agm005759630
_cell_length_a     7.98922
_cell_length_b     8.69911
_cell_length_c     8.69911
_cell_angle_alpha  88.66596
_cell_angle_beta   96.46533
_cell_angle_gamma  96.46537
_cell_volume       596.88007
_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 0.25000 0.91899 0.08101 1.00000
  I2 I 0.75000 0.08101 0.91899 1.00000
  Cl1 Cl 0.41928 0.34337 0.40687 1.00000
  Cl2 Cl 0.08072 0.59313 0.65663 1.00000
  Cl3 Cl 0.58072 0.65663 0.59313 1.00000
  Cl4 Cl 0.91928 0.40687 0.34337 1.00000
  Cl5 Cl 0.82487 0.09789 0.65259 1.00000
  Cl6 Cl 0.67513 0.34741 0.90211 1.00000
  Cl7 Cl 0.17513 0.90211 0.34741 1.00000
  Cl8 Cl 0.32487 0.65259 0.09789 1.00000
  Cl9 Cl 0.15536 0.18538 0.05365 1.00000
  Cl10 Cl 0.34464 0.94635 0.81462 1.00000
  Cl11 Cl 0.84464 0.81462 0.94635 1.00000
  Cl12 Cl 0.65536 0.05365 0.18538 1.00000
  O1 O 0.06992 0.35081 0.45175 1.00000
  O2 O 0.43008 0.54825 0.64919 1.00000
  O3 O 0.93008 0.64919 0.54825 1.00000
  O4 O 0.56992 0.45175 0.35081 1.00000
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