H9SO3
Alexandria ALEXAlex-ID: agm005996210 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_122_spg9
H3S H2O
2023-07-11 12:04:12.492385
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996210).
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 agm005996210
data_agm005996210
_cell_length_a 4.86941
_cell_length_b 7.27301
_cell_length_c 8.31613
_cell_angle_alpha 64.21583
_cell_angle_beta 72.97598
_cell_angle_gamma 70.44213
_cell_volume 246.10784
_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 0.36539 0.18867 0.28588 1.00000
H2 H 0.16007 0.68867 0.78588 1.00000
H3 H 0.44184 0.38437 0.96685 1.00000
H4 H 0.20693 0.88438 0.46685 1.00000
H5 H 0.94772 0.82413 0.86259 1.00000
H6 H 0.36555 0.32414 0.36258 1.00000
H7 H 0.55143 0.83510 0.06363 1.00000
H8 H 0.54985 0.33510 0.56363 1.00000
H9 H 0.71851 0.08514 0.21400 1.00000
H10 H 0.98236 0.58513 0.71400 1.00000
H11 H 0.71938 0.69818 0.59440 1.00000
H12 H 0.98804 0.19818 0.09439 1.00000
H13 H 0.40178 0.63892 0.25920 1.00000
H14 H 0.70010 0.13891 0.75920 1.00000
H15 H 0.74630 0.39622 0.67010 1.00000
H16 H 0.18737 0.89623 0.17010 1.00000
H17 H 0.86577 0.97672 0.98005 1.00000
H18 H 0.17746 0.47672 0.48005 1.00000
S1 S 0.17289 0.43308 0.06186 1.00000
S2 S 0.33216 0.93308 0.56186 1.00000
O1 O 0.89228 0.56886 0.62744 1.00000
O2 O 0.91142 0.06886 0.12744 1.00000
O3 O 0.78146 0.93154 0.91044 1.00000
O4 O 0.37656 0.43154 0.41044 1.00000
O5 O 0.62505 0.29657 0.68142 1.00000
O6 O 0.39696 0.79657 0.18142 1.00000
