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K8ClO6

Alexandria ALEX

Alex-ID: agm072984014 · Space group: R-3 (#148)

Basic Information

Formula
K8ClO6
Alex-ID
agm072984014
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
359.07
ų
Cell a
7.1695
Å
Cell b
7.1695
Å
Cell c
7.1695
Å
α angle
82.17
°
β angle
82.17
°
γ angle
82.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8ClO6
K
8.00 · 53.3%
Cl
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-1.3420
eV/atom
Corrected total energy
-59.9507
eV
Raw total energy
-55.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_58_spg148

Decomposition

K3ClO K5O6 K2O

Computed at

2024-10-06 23:59:22.891206

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: agm072984014).

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 agm072984014
data_agm072984014
_cell_length_a     7.16954
_cell_length_b     7.16954
_cell_length_c     7.16954
_cell_angle_alpha  82.16567
_cell_angle_beta   82.16567
_cell_angle_gamma  82.16567
_cell_volume       359.07204
_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 0.28620 0.28620 0.28620 1.00000
  K2 K 0.71380 0.71380 0.71380 1.00000
  K3 K 0.75480 0.19654 0.32366 1.00000
  K4 K 0.32366 0.75480 0.19654 1.00000
  K5 K 0.19654 0.32366 0.75480 1.00000
  K6 K 0.24520 0.80346 0.67634 1.00000
  K7 K 0.67634 0.24520 0.80346 1.00000
  K8 K 0.80346 0.67634 0.24520 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06343 0.58072 0.48822 1.00000
  O2 O 0.48822 0.06343 0.58072 1.00000
  O3 O 0.58072 0.48822 0.06343 1.00000
  O4 O 0.93657 0.41928 0.51178 1.00000
  O5 O 0.51178 0.93657 0.41928 1.00000
  O6 O 0.41928 0.51178 0.93657 1.00000
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