Y2CuH4(SO6)2
Alexandria ALEXAlex-ID: agm006291344 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_15_spg14
YHO2 CuO Y2(SO4)3 H2O
2025-02-27 07:58:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006291344).
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 agm006291344
data_agm006291344
_cell_length_a 6.31681
_cell_length_b 6.73980
_cell_length_c 10.81459
_cell_angle_alpha 90.00000
_cell_angle_beta 97.87111
_cell_angle_gamma 90.00000
_cell_volume 456.08309
_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 0.42334 0.49237 0.18133 1.00000
Y2 Y 0.57666 0.99237 0.31867 1.00000
Y3 Y 0.57666 0.50763 0.81867 1.00000
Y4 Y 0.42334 0.00763 0.68133 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
H1 H 0.74925 0.28645 0.62384 1.00000
H2 H 0.25075 0.78645 0.87616 1.00000
H3 H 0.25075 0.71355 0.37616 1.00000
H4 H 0.74925 0.21355 0.12384 1.00000
H5 H 0.77542 0.37608 0.38672 1.00000
H6 H 0.22458 0.87608 0.11328 1.00000
H7 H 0.22458 0.62392 0.61328 1.00000
H8 H 0.77542 0.12392 0.88672 1.00000
S1 S 0.86319 0.66644 0.12871 1.00000
S2 S 0.13681 0.16644 0.37129 1.00000
S3 S 0.13681 0.33356 0.87129 1.00000
S4 S 0.86319 0.83356 0.62871 1.00000
O1 O 0.60390 0.31873 0.63822 1.00000
O2 O 0.39610 0.81873 0.86178 1.00000
O3 O 0.39610 0.68127 0.36178 1.00000
O4 O 0.60390 0.18127 0.13822 1.00000
O5 O 0.62206 0.34172 0.37205 1.00000
O6 O 0.37794 0.84172 0.12795 1.00000
O7 O 0.37794 0.65828 0.62795 1.00000
O8 O 0.62206 0.15828 0.87205 1.00000
O9 O 0.74941 0.69292 0.24246 1.00000
O10 O 0.25059 0.19292 0.25754 1.00000
O11 O 0.25059 0.30708 0.75754 1.00000
O12 O 0.74941 0.80708 0.74246 1.00000
O13 O 0.69758 0.55485 0.04009 1.00000
O14 O 0.30242 0.05485 0.45991 1.00000
O15 O 0.30242 0.44515 0.95991 1.00000
O16 O 0.69758 0.94515 0.54009 1.00000
O17 O 0.05025 0.53686 0.16248 1.00000
O18 O 0.94975 0.03686 0.33752 1.00000
O19 O 0.94975 0.46314 0.83752 1.00000
O20 O 0.05025 0.96314 0.66248 1.00000
O21 O 0.91842 0.85490 0.07550 1.00000
O22 O 0.08158 0.35490 0.42450 1.00000
O23 O 0.08158 0.14510 0.92450 1.00000
O24 O 0.91842 0.64510 0.57550 1.00000
