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Al(ClO2)3

Alexandria ALEX

Alex-ID: agm005285053 · Space group: R-3c (#167)

Basic Information

Formula
Al(ClO2)3
Alex-ID
agm005285053
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
340.82
ų
Cell a
7.3135
Å
Cell b
7.3135
Å
Cell c
7.3135
Å
α angle
105.16
°
β angle
105.16
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(ClO2)3
Al
2.00 · 10.0%
Cl
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-1.0864
eV/atom
Corrected total energy
-96.2399
eV
Raw total energy
-87.8124
eV

Electronic Structure

Indirect band gap
2.5900
eV
Direct band gap
2.6117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_227_spg148

Decomposition

ClO2 Cl2O Al2O3

Computed at

2023-05-08 09:27:54.835923

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: agm005285053).

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 agm005285053
data_agm005285053
_cell_length_a     7.31351
_cell_length_b     7.31351
_cell_length_c     7.31351
_cell_angle_alpha  105.15958
_cell_angle_beta   105.15958
_cell_angle_gamma  105.15958
_cell_volume       340.81526
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.05400 0.25000 0.44600 1.00000
  Cl2 Cl 0.25000 0.44600 0.05400 1.00000
  Cl3 Cl 0.44600 0.05400 0.25000 1.00000
  Cl4 Cl 0.94600 0.75000 0.55400 1.00000
  Cl5 Cl 0.75000 0.55400 0.94600 1.00000
  Cl6 Cl 0.55400 0.94600 0.75000 1.00000
  O1 O 0.22034 0.45228 0.46500 1.00000
  O2 O 0.45228 0.46500 0.22034 1.00000
  O3 O 0.46500 0.22034 0.45228 1.00000
  O4 O 0.77966 0.54772 0.53500 1.00000
  O5 O 0.54772 0.53500 0.77966 1.00000
  O6 O 0.53500 0.77966 0.54772 1.00000
  O7 O 0.95228 0.72034 0.96500 1.00000
  O8 O 0.96500 0.95228 0.72034 1.00000
  O9 O 0.72034 0.96500 0.95228 1.00000
  O10 O 0.04772 0.27966 0.03500 1.00000
  O11 O 0.03500 0.04772 0.27966 1.00000
  O12 O 0.27966 0.03500 0.04772 1.00000
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