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K4Cl3O2

Alexandria ALEX

Alex-ID: agm005648736 · Space group: C2/c (#15)

Basic Information

Formula
K4Cl3O2
Alex-ID
agm005648736
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
521.93
ų
Cell a
8.5302
Å
Cell b
8.1814
Å
Cell c
8.5598
Å
α angle
118.55
°
β angle
95.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cl3O2
K
8.00 · 44.4%
Cl
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.8954
eV/atom
Corrected total energy
-70.2898
eV
Raw total energy
-67.4806
eV

Electronic Structure

Indirect band gap
0.4142
eV
Direct band gap
0.4142
eV
DOS at Fermi level
2.1773
Total magnetisation
2.0025
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

K3ClO4 KCl

Computed at

2023-06-27 20:54:58.944005

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: agm005648736).

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 agm005648736
data_agm005648736
_cell_length_a     8.53020
_cell_length_b     8.18144
_cell_length_c     8.55984
_cell_angle_alpha  118.54811
_cell_angle_beta   95.21806
_cell_angle_gamma  90.00000
_cell_volume       521.93313
_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 0.47007 0.72464 0.90436 1.00000
  K2 K 0.02993 0.82028 0.09564 1.00000
  K3 K 0.52993 0.27536 0.09564 1.00000
  K4 K 0.97007 0.17972 0.90436 1.00000
  K5 K 0.83154 0.68951 0.44642 1.00000
  K6 K 0.66846 0.24309 0.55358 1.00000
  K7 K 0.16846 0.31049 0.55358 1.00000
  K8 K 0.33154 0.75691 0.44642 1.00000
  Cl1 Cl 0.11528 0.76035 0.73639 1.00000
  Cl2 Cl 0.38472 0.02396 0.26361 1.00000
  Cl3 Cl 0.88472 0.23965 0.26361 1.00000
  Cl4 Cl 0.61528 0.97604 0.73639 1.00000
  Cl5 Cl 0.75000 0.53248 1.00000 1.00000
  Cl6 Cl 0.25000 0.46752 0.00000 1.00000
  O1 O 0.56016 0.50676 0.45693 1.00000
  O2 O 0.93984 0.04983 0.54307 1.00000
  O3 O 0.43984 0.49324 0.54307 1.00000
  O4 O 0.06016 0.95017 0.45693 1.00000
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