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KSO3

Alexandria ALEX

Alex-ID: agm005235606 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
KSO3
Alex-ID
agm005235606
Elements
3
Sites
30
Space group
P321 (#150)
Crystal system
trigonal
Volume
567.54
ų
Cell a
10.0638
Å
Cell b
10.0638
Å
Cell c
6.4706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSO3
K
6.00 · 20.0%
S
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.2184
eV/atom
Corrected total energy
-187.1778
eV
Raw total energy
-170.5558
eV

Electronic Structure

Indirect band gap
4.8540
eV
Direct band gap
4.8540
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_198_spg150

Decomposition

S8O K2SO4 K2S2O7

Computed at

2023-04-16 03:27:22.970734

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: agm005235606).

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 agm005235606
data_agm005235606
_cell_length_a     10.06381
_cell_length_b     10.06381
_cell_length_c     6.47059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       567.54338
_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 0.62474 1.00000 0.00000 1.00000
  K2 K 1.00000 0.62474 0.00000 1.00000
  K3 K 0.37526 0.37526 0.00000 1.00000
  K4 K 0.28720 1.00000 0.50000 1.00000
  K5 K 1.00000 0.28720 0.50000 1.00000
  K6 K 0.71280 0.71280 0.50000 1.00000
  S1 S 0.00000 0.00000 0.82853 1.00000
  S2 S 0.00000 0.00000 0.17147 1.00000
  S3 S 0.33333 0.66667 0.69342 1.00000
  S4 S 0.66667 0.33333 0.30658 1.00000
  S5 S 0.33333 0.66667 0.34840 1.00000
  S6 S 0.66667 0.33333 0.65160 1.00000
  O1 O 0.15562 0.12018 0.76956 1.00000
  O2 O 0.87982 0.03543 0.76956 1.00000
  O3 O 0.96457 0.84438 0.76956 1.00000
  O4 O 0.03543 0.87982 0.23044 1.00000
  O5 O 0.84438 0.96457 0.23044 1.00000
  O6 O 0.12018 0.15562 0.23044 1.00000
  O7 O 0.23526 0.50442 0.75053 1.00000
  O8 O 0.49558 0.73084 0.75053 1.00000
  O9 O 0.26916 0.76474 0.75053 1.00000
  O10 O 0.73084 0.49558 0.24947 1.00000
  O11 O 0.76474 0.26916 0.24947 1.00000
  O12 O 0.50442 0.23526 0.24947 1.00000
  O13 O 0.17120 0.56730 0.29243 1.00000
  O14 O 0.43270 0.60390 0.29243 1.00000
  O15 O 0.39610 0.82880 0.29243 1.00000
  O16 O 0.60390 0.43270 0.70757 1.00000
  O17 O 0.82880 0.39610 0.70757 1.00000
  O18 O 0.56730 0.17120 0.70757 1.00000
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