K3H2S2NO7
Alexandria ALEXAlex-ID: agm005238022 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E7_4_spg2
H8S(NO2)2 SN K2SO4 N2
2023-05-14 06:14:32.188873
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238022).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005238022
data_agm005238022
_cell_length_a 8.05321
_cell_length_b 6.99423
_cell_length_c 8.34653
_cell_angle_alpha 106.03156
_cell_angle_beta 95.78556
_cell_angle_gamma 98.25448
_cell_volume 442.26011
_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 0.25635 0.30979 0.94436 1.00000
K2 K 0.74365 0.69021 0.05564 1.00000
K3 K 0.91791 0.79795 0.65374 1.00000
K4 K 0.08209 0.20205 0.34626 1.00000
K5 K 0.63309 0.32169 0.32213 1.00000
K6 K 0.36691 0.67831 0.67787 1.00000
H1 H 0.35313 0.12529 0.55969 1.00000
H2 H 0.64687 0.87471 0.44031 1.00000
H3 H 0.51445 0.29553 0.65172 1.00000
H4 H 0.48555 0.70447 0.34828 1.00000
S1 S 0.73532 0.13854 0.93332 1.00000
S2 S 0.26468 0.86146 0.06668 1.00000
S3 S 0.86226 0.30284 0.68711 1.00000
S4 S 0.13774 0.69716 0.31289 1.00000
N1 N 0.89191 0.23747 0.85564 1.00000
N2 N 0.10809 0.76253 0.14436 1.00000
O1 O 0.65169 0.94169 0.81196 1.00000
O2 O 0.34831 0.05831 0.18804 1.00000
O3 O 0.81834 0.10751 0.08857 1.00000
O4 O 0.18166 0.89249 0.91143 1.00000
O5 O 0.61383 0.27939 0.97429 1.00000
O6 O 0.38617 0.72061 0.02571 1.00000
O7 O 0.80427 0.12286 0.53396 1.00000
O8 O 0.19573 0.87714 0.46604 1.00000
O9 O 0.73406 0.44001 0.69589 1.00000
O10 O 0.26594 0.55999 0.30411 1.00000
O11 O 0.03056 0.40923 0.67432 1.00000
O12 O 0.96944 0.59077 0.32568 1.00000
O13 O 0.39105 0.27147 0.61306 1.00000
O14 O 0.60895 0.72853 0.38694 1.00000
