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KClO3

Alexandria ALEX

Alex-ID: agm005275841 · Space group: Pnma (#62)

Basic Information

Formula
KClO3
Alex-ID
agm005275841
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
371.44
ų
Cell a
4.6901
Å
Cell b
5.7372
Å
Cell c
13.8041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KClO3
K
4.00 · 20.0%
Cl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.2706
eV/atom
Corrected total energy
-94.3355
eV
Raw total energy
-85.9080
eV

Electronic Structure

Indirect band gap
5.5739
eV
Direct band gap
5.5739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_554_spg62

Decomposition

KClO4 KCl

Computed at

2023-05-08 09:05:35.775716

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: agm005275841).

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 agm005275841
data_agm005275841
_cell_length_a     4.69006
_cell_length_b     5.73721
_cell_length_c     13.80406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.43739
_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 0.01296 0.25000 0.64719 1.00000
  K2 K 0.98704 0.75000 0.35281 1.00000
  K3 K 0.51296 0.75000 0.85281 1.00000
  K4 K 0.48704 0.25000 0.14719 1.00000
  Cl1 Cl 0.54341 0.75000 0.59154 1.00000
  Cl2 Cl 0.95659 0.75000 0.09154 1.00000
  Cl3 Cl 0.04341 0.25000 0.90846 1.00000
  Cl4 Cl 0.45659 0.25000 0.40846 1.00000
  O1 O 0.98868 0.53889 0.15567 1.00000
  O2 O 0.51132 0.53889 0.65567 1.00000
  O3 O 0.15535 0.25000 0.44577 1.00000
  O4 O 0.98868 0.96111 0.15567 1.00000
  O5 O 0.84465 0.75000 0.55423 1.00000
  O6 O 0.48868 0.03889 0.34433 1.00000
  O7 O 0.34465 0.25000 0.94577 1.00000
  O8 O 0.01132 0.03889 0.84433 1.00000
  O9 O 0.65535 0.75000 0.05423 1.00000
  O10 O 0.48868 0.46111 0.34433 1.00000
  O11 O 0.51132 0.96111 0.65567 1.00000
  O12 O 0.01132 0.46111 0.84433 1.00000
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