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ICl3O

Alexandria ALEX

Alex-ID: agm005754453 · Space group: P-1 (#2)

Basic Information

Formula
ICl3O
Alex-ID
agm005754453
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.12
ų
Cell a
8.2181
Å
Cell b
8.3735
Å
Cell c
8.4483
Å
α angle
82.93
°
β angle
52.45
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ICl3O
I
2.00 · 20.0%
Cl
6.00 · 60.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.6451
eV/atom
Corrected total energy
-26.9906
eV
Raw total energy
-25.5860
eV

Electronic Structure

Indirect band gap
1.9366
eV
Direct band gap
2.0400
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9831
μB

Additional Information

Prototype ID

ABC3_8597_spg2

Decomposition

Cl2O ICl3 I2O5

Computed at

2023-07-05 12:24:16.240060

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: agm005754453).

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 agm005754453
data_agm005754453
_cell_length_a     8.21811
_cell_length_b     8.37346
_cell_length_c     8.44829
_cell_angle_alpha  82.93156
_cell_angle_beta   52.44603
_cell_angle_gamma  59.86027
_cell_volume       384.12110
_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 0.00428 0.95238 0.72890 1.00000
  I2 I 0.42310 0.24386 0.74901 1.00000
  Cl1 Cl 0.43451 0.80956 0.45071 1.00000
  Cl2 Cl 0.04292 0.85909 0.99079 1.00000
  Cl3 Cl 0.50965 0.12837 0.01777 1.00000
  Cl4 Cl 0.99309 0.38511 0.02674 1.00000
  Cl5 Cl 0.38450 0.33588 0.48691 1.00000
  Cl6 Cl 0.91745 0.06967 0.46058 1.00000
  O1 O 0.73846 0.52163 0.70665 1.00000
  O2 O 0.68396 0.67668 0.77748 1.00000
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