H4SNO4
Alexandria ALEXAlex-ID: agm005283357 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4_109_spg14
H4SO5 H13S2N3O8 H5S2NO7 N2
2024-10-19 02:07:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283357).
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 agm005283357
data_agm005283357
_cell_length_a 6.03723
_cell_length_b 8.47286
_cell_length_c 8.18871
_cell_angle_alpha 90.00000
_cell_angle_beta 98.07804
_cell_angle_gamma 90.00000
_cell_volume 414.71778
_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
H1 H 0.29982 0.37343 0.48593 1.00000
H2 H 0.79982 0.12657 0.98593 1.00000
H3 H 0.70018 0.62657 0.51407 1.00000
H4 H 0.20018 0.87343 0.01407 1.00000
H5 H 0.12683 0.41182 0.30853 1.00000
H6 H 0.62683 0.08818 0.80853 1.00000
H7 H 0.87317 0.58818 0.69147 1.00000
H8 H 0.37317 0.91182 0.19147 1.00000
H9 H 0.32583 0.26806 0.31590 1.00000
H10 H 0.82583 0.23194 0.81590 1.00000
H11 H 0.67417 0.73194 0.68410 1.00000
H12 H 0.17417 0.76806 0.18410 1.00000
H13 H 0.39925 0.46037 0.32495 1.00000
H14 H 0.89925 0.03963 0.82495 1.00000
H15 H 0.60075 0.53963 0.67505 1.00000
H16 H 0.10075 0.96037 0.17505 1.00000
S1 S 0.28314 0.36466 0.84851 1.00000
S2 S 0.78314 0.13534 0.34851 1.00000
S3 S 0.71686 0.63534 0.15149 1.00000
S4 S 0.21686 0.86466 0.65149 1.00000
N1 N 0.28638 0.37773 0.35819 1.00000
N2 N 0.78638 0.12227 0.85819 1.00000
N3 N 0.71362 0.62227 0.64181 1.00000
N4 N 0.21362 0.87773 0.14181 1.00000
O1 O 0.31951 0.22000 0.94249 1.00000
O2 O 0.81951 0.28000 0.44249 1.00000
O3 O 0.68049 0.78000 0.05751 1.00000
O4 O 0.18049 0.72000 0.55751 1.00000
O5 O 0.41381 0.37482 0.71003 1.00000
O6 O 0.91381 0.12518 0.21003 1.00000
O7 O 0.58619 0.62518 0.28997 1.00000
O8 O 0.08619 0.87482 0.78997 1.00000
O9 O 0.05147 0.41660 0.81096 1.00000
O10 O 0.55147 0.08340 0.31096 1.00000
O11 O 0.94853 0.58340 0.18904 1.00000
O12 O 0.44853 0.91660 0.68904 1.00000
O13 O 0.37611 0.51380 0.97400 1.00000
O14 O 0.87611 0.98620 0.47400 1.00000
O15 O 0.62389 0.48620 0.02600 1.00000
O16 O 0.12389 0.01380 0.52600 1.00000
