Y2CuH4(SeO6)2
Alexandria ALEXAlex-ID: agm006291359 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_15_spg14
YHSeO5 Y(CuO2)2 Y2Se3O10 Y2(SeO4)3 H2O
2025-01-18 07:33:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006291359).
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 agm006291359
data_agm006291359
_cell_length_a 6.60728
_cell_length_b 6.82298
_cell_length_c 10.92361
_cell_angle_alpha 90.00000
_cell_angle_beta 97.84910
_cell_angle_gamma 90.00000
_cell_volume 487.83705
_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 0.92812 0.99145 0.68161 1.00000
Y2 Y 0.07188 0.49145 0.81839 1.00000
Y3 Y 0.07188 0.00855 0.31839 1.00000
Y4 Y 0.92812 0.50855 0.18161 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
H1 H 0.23732 0.79081 0.12208 1.00000
H2 H 0.76268 0.29081 0.37792 1.00000
H3 H 0.76268 0.20919 0.87792 1.00000
H4 H 0.23732 0.70919 0.62208 1.00000
H5 H 0.26110 0.87664 0.88762 1.00000
H6 H 0.73890 0.37664 0.61238 1.00000
H7 H 0.73890 0.12336 0.11238 1.00000
H8 H 0.26110 0.62336 0.38762 1.00000
Se1 Se 0.36898 0.16798 0.63028 1.00000
Se2 Se 0.63102 0.66798 0.86972 1.00000
Se3 Se 0.63102 0.83202 0.36972 1.00000
Se4 Se 0.36898 0.33202 0.13028 1.00000
O1 O 0.09925 0.82302 0.13797 1.00000
O2 O 0.90075 0.32302 0.36203 1.00000
O3 O 0.90075 0.17698 0.86203 1.00000
O4 O 0.09925 0.67698 0.63797 1.00000
O5 O 0.11550 0.83936 0.87270 1.00000
O6 O 0.88450 0.33936 0.62730 1.00000
O7 O 0.88450 0.16064 0.12730 1.00000
O8 O 0.11550 0.66064 0.37270 1.00000
O9 O 0.23495 0.18971 0.75217 1.00000
O10 O 0.76505 0.68971 0.74783 1.00000
O11 O 0.76505 0.81029 0.24783 1.00000
O12 O 0.23495 0.31029 0.25217 1.00000
O13 O 0.18854 0.04126 0.53610 1.00000
O14 O 0.81146 0.54126 0.96390 1.00000
O15 O 0.81146 0.95874 0.46390 1.00000
O16 O 0.18854 0.45874 0.03610 1.00000
O17 O 0.56752 0.02134 0.66940 1.00000
O18 O 0.43248 0.52134 0.83060 1.00000
O19 O 0.43248 0.97866 0.33060 1.00000
O20 O 0.56752 0.47866 0.16940 1.00000
O21 O 0.42973 0.37610 0.57019 1.00000
O22 O 0.57027 0.87610 0.92981 1.00000
O23 O 0.57027 0.62390 0.42981 1.00000
O24 O 0.42973 0.12390 0.07019 1.00000
