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K3S2ClO6

Alexandria ALEX

Alex-ID: agm010899681 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
K3S2ClO6
Alex-ID
agm010899681
Elements
4
Sites
48
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
962.22
ų
Cell a
9.0247
Å
Cell b
9.0247
Å
Cell c
11.8144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3S2ClO6
K
12.00 · 25.0%
S
8.00 · 16.7%
Cl
4.00 · 8.3%
O
24.00 · 50.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.1989
eV/atom
Corrected total energy
-275.8070
eV
Raw total energy
-253.6443
eV

Electronic Structure

Indirect band gap
5.3748
eV
Direct band gap
5.3776
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C3D6_746_spg128

Decomposition

S8O K2S2O7 K2SO4 KCl

Computed at

2024-12-06 01:34:20

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: agm010899681).

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 agm010899681
data_agm010899681
_cell_length_a     9.02468
_cell_length_b     9.02468
_cell_length_c     11.81437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       962.22018
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.30806 0.19194 0.25000 1.00000
  K4 K 0.69194 0.80806 0.25000 1.00000
  K5 K 0.19194 0.69194 0.75000 1.00000
  K6 K 0.80806 0.30806 0.75000 1.00000
  K7 K 0.19194 0.69194 0.25000 1.00000
  K8 K 0.80806 0.30806 0.25000 1.00000
  K9 K 0.69194 0.80806 0.75000 1.00000
  K10 K 0.30806 0.19194 0.75000 1.00000
  K11 K 0.00000 0.00000 0.50000 1.00000
  K12 K 0.50000 0.50000 0.00000 1.00000
  S1 S 0.06703 0.40029 0.50000 1.00000
  S2 S 0.93297 0.59971 0.50000 1.00000
  S3 S 0.43297 0.90029 0.00000 1.00000
  S4 S 0.56703 0.09971 0.00000 1.00000
  S5 S 0.40029 0.93297 0.50000 1.00000
  S6 S 0.59971 0.06703 0.50000 1.00000
  S7 S 0.90029 0.56703 0.00000 1.00000
  S8 S 0.09971 0.43297 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.24885 1.00000
  Cl2 Cl 0.50000 0.50000 0.74885 1.00000
  Cl3 Cl 0.00000 0.00000 0.75115 1.00000
  Cl4 Cl 0.50000 0.50000 0.25115 1.00000
  O1 O 0.28349 0.04667 0.50000 1.00000
  O2 O 0.71651 0.95333 0.50000 1.00000
  O3 O 0.21651 0.54667 0.00000 1.00000
  O4 O 0.78349 0.45333 0.00000 1.00000
  O5 O 0.04667 0.71651 0.50000 1.00000
  O6 O 0.95333 0.28349 0.50000 1.00000
  O7 O 0.54667 0.78349 0.00000 1.00000
  O8 O 0.45333 0.21651 0.00000 1.00000
  O9 O 0.59199 0.15592 0.39561 1.00000
  O10 O 0.40801 0.84408 0.39561 1.00000
  O11 O 0.90801 0.65592 0.89561 1.00000
  O12 O 0.09199 0.34408 0.89561 1.00000
  O13 O 0.15592 0.40801 0.39561 1.00000
  O14 O 0.84408 0.59199 0.39561 1.00000
  O15 O 0.65592 0.09199 0.89561 1.00000
  O16 O 0.34408 0.90801 0.89561 1.00000
  O17 O 0.40801 0.84408 0.60439 1.00000
  O18 O 0.59199 0.15592 0.60439 1.00000
  O19 O 0.09199 0.34408 0.10439 1.00000
  O20 O 0.90801 0.65592 0.10439 1.00000
  O21 O 0.84408 0.59199 0.60439 1.00000
  O22 O 0.15592 0.40801 0.60439 1.00000
  O23 O 0.34408 0.90801 0.10439 1.00000
  O24 O 0.65592 0.09199 0.10439 1.00000
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