Navigation

HEAS Data Platform · Materials Science Database

K(ClO3)2

Alexandria ALEX

Alex-ID: agm005754941 · Space group: C2/c (#15)

Basic Information

Formula
K(ClO3)2
Alex-ID
agm005754941
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
379.36
ų
Cell a
7.4346
Å
Cell b
8.1422
Å
Cell c
7.4346
Å
α angle
67.17
°
β angle
75.22
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(ClO3)2
K
2.00 · 11.1%
Cl
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.8630
eV/atom
Corrected total energy
-82.2525
eV
Raw total energy
-73.8250
eV

Electronic Structure

Indirect band gap
0.4927
eV
Direct band gap
0.4993
eV
DOS at Fermi level
0.6481
Total magnetisation
1.9675
μB

Additional Information

Prototype ID

AB2C6_1514_spg15

Decomposition

ClO2 KClO4

Computed at

2023-07-09 04:12:08.124030

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: agm005754941).

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 agm005754941
data_agm005754941
_cell_length_a     7.43460
_cell_length_b     8.14217
_cell_length_c     7.43460
_cell_angle_alpha  67.16618
_cell_angle_beta   75.21507
_cell_angle_gamma  67.16618
_cell_volume       379.36229
_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 0.91709 0.75000 0.08291 1.00000
  K2 K 0.08291 0.25000 0.91709 1.00000
  Cl1 Cl 0.39817 0.77920 0.18133 1.00000
  Cl2 Cl 0.81867 0.72080 0.60183 1.00000
  Cl3 Cl 0.60183 0.22080 0.81867 1.00000
  Cl4 Cl 0.18133 0.27920 0.39817 1.00000
  O1 O 0.20457 0.43871 0.43333 1.00000
  O2 O 0.56667 0.06129 0.79543 1.00000
  O3 O 0.79543 0.56129 0.56667 1.00000
  O4 O 0.43333 0.93871 0.20457 1.00000
  O5 O 0.09980 0.15959 0.58260 1.00000
  O6 O 0.41740 0.34041 0.90020 1.00000
  O7 O 0.90020 0.84041 0.41740 1.00000
  O8 O 0.58260 0.65959 0.09980 1.00000
  O9 O 0.24532 0.85640 0.04633 1.00000
  O10 O 0.95367 0.64360 0.75468 1.00000
  O11 O 0.75468 0.14360 0.95367 1.00000
  O12 O 0.04633 0.35640 0.24532 1.00000
Get direct link