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K2S2NO6

Alexandria ALEX

Alex-ID: agm005234702 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2S2NO6
Alex-ID
agm005234702
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.75
ų
Cell a
7.7015
Å
Cell b
7.7015
Å
Cell c
7.4696
Å
α angle
95.60
°
β angle
95.60
°
γ angle
58.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2S2NO6
K
4.00 · 18.2%
S
4.00 · 18.2%
N
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-1.8700
eV/atom
Corrected total energy
-137.4613
eV
Raw total energy
-126.3799
eV

Electronic Structure

Indirect band gap
0.9211
eV
Direct band gap
0.9279
eV
DOS at Fermi level
-0.2254
Total magnetisation
2.2327
μB

Additional Information

Prototype ID

AB2C2D6_987_spg15

Decomposition

SN K2S2O7 K2SO4 N2

Computed at

2023-05-09 07:00:05.471624

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: agm005234702).

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 agm005234702
data_agm005234702
_cell_length_a     7.70145
_cell_length_b     7.70145
_cell_length_c     7.46957
_cell_angle_alpha  95.60398
_cell_angle_beta   95.60398
_cell_angle_gamma  58.59218
_cell_volume       375.74599
_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 0.66426 0.04902 0.31994 1.00000
  K2 K 0.95098 0.33574 0.18006 1.00000
  K3 K 0.33574 0.95098 0.68006 1.00000
  K4 K 0.04902 0.66426 0.81994 1.00000
  S1 S 0.20440 0.60601 0.33089 1.00000
  S2 S 0.39399 0.79560 0.16911 1.00000
  S3 S 0.79560 0.39399 0.66911 1.00000
  S4 S 0.60601 0.20440 0.83089 1.00000
  N1 N 0.40780 0.59220 0.25000 1.00000
  N2 N 0.59220 0.40780 0.75000 1.00000
  O1 O 0.16904 0.72865 0.50165 1.00000
  O2 O 0.27135 0.83096 0.99835 1.00000
  O3 O 0.83096 0.27135 0.49835 1.00000
  O4 O 0.72865 0.16904 0.00165 1.00000
  O5 O 0.27283 0.39275 0.35394 1.00000
  O6 O 0.60725 0.72717 0.14606 1.00000
  O7 O 0.72717 0.60725 0.64606 1.00000
  O8 O 0.39275 0.27283 0.85394 1.00000
  O9 O 0.03160 0.69918 0.19739 1.00000
  O10 O 0.30082 0.96840 0.30261 1.00000
  O11 O 0.96840 0.30082 0.80261 1.00000
  O12 O 0.69918 0.03160 0.69739 1.00000
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