YH5S3O13
Alexandria ALEXAlex-ID: agm003249136 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5D13_4_spg2
H2SO4 H4SO5 Y2(SO4)3
2021-12-20 21:43:34.692379
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249136).
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 agm003249136
data_agm003249136
_cell_length_a 6.91858
_cell_length_b 8.19135
_cell_length_c 9.68261
_cell_angle_alpha 81.07100
_cell_angle_beta 78.87146
_cell_angle_gamma 77.00907
_cell_volume 521.03907
_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
Y1 Y 0.13663 0.68293 0.69726 1.00000
Y2 Y 0.86337 0.31707 0.30274 1.00000
H1 H 0.04125 0.77175 0.19577 1.00000
H2 H 0.43636 0.14918 0.61354 1.00000
H3 H 0.60310 0.21272 0.11864 1.00000
H4 H 0.20891 0.93528 0.86761 1.00000
H5 H 0.49332 0.84570 0.11559 1.00000
H6 H 0.50668 0.15430 0.88441 1.00000
H7 H 0.79109 0.06472 0.13239 1.00000
H8 H 0.39690 0.78728 0.88136 1.00000
H9 H 0.56364 0.85082 0.38646 1.00000
H10 H 0.95875 0.22825 0.80423 1.00000
S1 S 0.19304 0.88404 0.32200 1.00000
S2 S 0.30806 0.33968 0.45515 1.00000
S3 S 0.21298 0.29290 0.95098 1.00000
S4 S 0.78702 0.70710 0.04902 1.00000
S5 S 0.69194 0.66032 0.54485 1.00000
S6 S 0.80696 0.11596 0.67800 1.00000
O1 O 0.05331 0.03531 0.27519 1.00000
O2 O 0.10956 0.34172 0.08805 1.00000
O3 O 0.17284 0.32428 0.36140 1.00000
O4 O 0.12490 0.17196 0.89651 1.00000
O5 O 0.15777 0.73582 0.25308 1.00000
O6 O 0.21794 0.46904 0.54994 1.00000
O7 O 0.16550 0.83872 0.47517 1.00000
O8 O 0.33450 0.16335 0.54829 1.00000
O9 O 0.24543 0.43629 0.84416 1.00000
O10 O 0.50523 0.36176 0.37650 1.00000
O11 O 0.40653 0.89520 0.26830 1.00000
O12 O 0.26826 0.81922 0.84651 1.00000
O13 O 0.42837 0.19458 0.97876 1.00000
O14 O 0.57163 0.80542 0.02124 1.00000
O15 O 0.73174 0.18078 0.15349 1.00000
O16 O 0.59347 0.10480 0.73170 1.00000
O17 O 0.49477 0.63824 0.62350 1.00000
O18 O 0.75457 0.56371 0.15584 1.00000
O19 O 0.66550 0.83665 0.45171 1.00000
O20 O 0.83450 0.16128 0.52483 1.00000
O21 O 0.78206 0.53096 0.45006 1.00000
O22 O 0.84223 0.26418 0.74692 1.00000
O23 O 0.87510 0.82804 0.10349 1.00000
O24 O 0.82716 0.67572 0.63860 1.00000
O25 O 0.89044 0.65828 0.91195 1.00000
O26 O 0.94669 0.96469 0.72481 1.00000
