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K4Cl4O3

Alexandria ALEX

Alex-ID: agm005708539 · Space group: Amm2 (#38)

Basic Information

Formula
K4Cl4O3
Alex-ID
agm005708539
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
333.35
ų
Cell a
5.2651
Å
Cell b
5.7134
Å
Cell c
12.4859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cl4O3
K
4.00 · 36.4%
Cl
4.00 · 36.4%
O
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-1.6588
eV/atom
Corrected total energy
-42.5455
eV
Raw total energy
-40.4386
eV

Electronic Structure

Indirect band gap
0.6452
eV
Direct band gap
0.7122
eV
DOS at Fermi level
-1.1287
Total magnetisation
0.1042
μB

Additional Information

Prototype ID

A3B4C4_195_spg187

Decomposition

KClO4 KCl

Computed at

2023-06-29 22:45:38.356180

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: agm005708539).

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 agm005708539
data_agm005708539
_cell_length_a     5.26506
_cell_length_b     5.71339
_cell_length_c     12.48594
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  117.43662
_cell_volume       333.34750
_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 0.68341 0.36682 0.75093 1.00000
  K2 K 0.68341 0.36682 0.24907 1.00000
  K3 K 0.00173 0.00346 0.50000 1.00000
  K4 K 0.00703 0.01406 1.00000 1.00000
  Cl1 Cl 0.68166 0.36331 0.50000 1.00000
  Cl2 Cl 0.68937 0.37875 0.00000 1.00000
  Cl3 Cl 0.00197 0.00393 0.74919 1.00000
  Cl4 Cl 0.00197 0.00393 0.25081 1.00000
  O1 O 0.37152 0.74305 0.08918 1.00000
  O2 O 0.37152 0.74305 0.91082 1.00000
  O3 O 0.30489 0.60979 1.00000 1.00000
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