H(S3O)2
Alexandria ALEXAlex-ID: agm005727488 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2692_spg15
H4SO5 S8O SO2
2023-07-13 00:30:28.628433
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005727488).
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 agm005727488
data_agm005727488
_cell_length_a 11.64031
_cell_length_b 5.85161
_cell_length_c 11.64030
_cell_angle_alpha 55.80136
_cell_angle_beta 63.51242
_cell_angle_gamma 55.80135
_cell_volume 532.49549
_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 0.86105 0.75000 0.13895 1.00000
H2 H 0.13895 0.25000 0.86105 1.00000
S1 S 0.40618 0.55671 0.62421 1.00000
S2 S 0.37579 0.94329 0.59382 1.00000
S3 S 0.59382 0.44329 0.37579 1.00000
S4 S 0.62421 0.05671 0.40618 1.00000
S5 S 0.15283 0.72407 0.60362 1.00000
S6 S 0.39638 0.77593 0.84717 1.00000
S7 S 0.84717 0.27593 0.39638 1.00000
S8 S 0.60362 0.22407 0.15283 1.00000
S9 S 0.19065 0.87413 0.93380 1.00000
S10 S 0.06620 0.62587 0.80935 1.00000
S11 S 0.80935 0.12587 0.06620 1.00000
S12 S 0.93380 0.37413 0.19065 1.00000
O1 O 0.47935 0.44489 0.89017 1.00000
O2 O 0.10983 0.05511 0.52065 1.00000
O3 O 0.52065 0.55511 0.10983 1.00000
O4 O 0.89017 0.94489 0.47935 1.00000
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