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K(Cl3O)2

Alexandria ALEX

Alex-ID: agm005772806 · Space group: P-1 (#2)

Basic Information

Formula
K(Cl3O)2
Alex-ID
agm005772806
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.44
ų
Cell a
8.3210
Å
Cell b
7.7695
Å
Cell c
6.0349
Å
α angle
101.36
°
β angle
46.06
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Cl3O)2
K
1.00 · 11.1%
Cl
6.00 · 66.7%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
-0.7375
eV/atom
Corrected total energy
-25.1791
eV
Raw total energy
-23.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2976_spg2

Decomposition

KCl3 KClO4 Cl2O

Computed at

2023-07-09 04:13:02.000519

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: agm005772806).

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 agm005772806
data_agm005772806
_cell_length_a     8.32104
_cell_length_b     7.76953
_cell_length_c     6.03487
_cell_angle_alpha  101.36374
_cell_angle_beta   46.06110
_cell_angle_gamma  97.73550
_cell_volume       275.43577
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.98729 0.40579 0.86551 1.00000
  Cl2 Cl 0.69807 0.28634 0.66986 1.00000
  Cl3 Cl 0.01271 0.59421 0.13449 1.00000
  Cl4 Cl 0.30471 0.20956 0.07677 1.00000
  Cl5 Cl 0.30193 0.71366 0.33014 1.00000
  Cl6 Cl 0.69529 0.79044 0.92323 1.00000
  O1 O 0.08654 0.80669 0.45302 1.00000
  O2 O 0.91346 0.19331 0.54698 1.00000
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