YH11(ClO3)2
Alexandria ALEXAlex-ID: agm006700518 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D11_8_spg2
YH2ClO2 YH12(ClO2)3 H2O
2024-12-31 06:10:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006700518).
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 agm006700518
data_agm006700518
_cell_length_a 7.52280
_cell_length_b 8.36697
_cell_length_c 8.62200
_cell_angle_alpha 95.47995
_cell_angle_beta 114.66228
_cell_angle_gamma 101.32674
_cell_volume 473.90056
_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 0.12802 0.17221 0.68731 1.00000
Y2 Y 0.87198 0.82779 0.31269 1.00000
H1 H 0.93676 0.17860 0.31469 1.00000
H2 H 0.06324 0.82140 0.68531 1.00000
H3 H 0.90211 0.15545 0.90661 1.00000
H4 H 0.09789 0.84455 0.09339 1.00000
H5 H 0.81856 0.97424 0.78479 1.00000
H6 H 0.18144 0.02576 0.21521 1.00000
H7 H 0.56500 0.16370 0.91762 1.00000
H8 H 0.43500 0.83630 0.08238 1.00000
H9 H 0.44526 0.98285 0.79810 1.00000
H10 H 0.55474 0.01715 0.20190 1.00000
H11 H 0.40994 0.48126 0.65057 1.00000
H12 H 0.59006 0.51874 0.34943 1.00000
H13 H 0.38757 0.32251 0.52086 1.00000
H14 H 0.61243 0.67749 0.47914 1.00000
H15 H 0.79105 0.34136 0.53290 1.00000
H16 H 0.20895 0.65864 0.46710 1.00000
H17 H 0.96104 0.47524 0.70352 1.00000
H18 H 0.03896 0.52476 0.29648 1.00000
H19 H 0.33928 0.33483 0.07021 1.00000
H20 H 0.66072 0.66517 0.92979 1.00000
H21 H 0.25435 0.47491 0.96811 1.00000
H22 H 0.74565 0.52509 0.03189 1.00000
Cl1 Cl 0.14249 0.69049 0.91440 1.00000
Cl2 Cl 0.85751 0.30951 0.08560 1.00000
Cl3 Cl 0.53033 0.75022 0.68425 1.00000
Cl4 Cl 0.46967 0.24978 0.31575 1.00000
O1 O 0.96300 0.10426 0.39861 1.00000
O2 O 0.03700 0.89574 0.60139 1.00000
O3 O 0.92165 0.08075 0.82139 1.00000
O4 O 0.07835 0.91925 0.17861 1.00000
O5 O 0.42829 0.09097 0.83602 1.00000
O6 O 0.57171 0.90903 0.16398 1.00000
O7 O 0.35734 0.35899 0.61788 1.00000
O8 O 0.64266 0.64101 0.38212 1.00000
O9 O 0.93035 0.36779 0.62689 1.00000
O10 O 0.06965 0.63221 0.37311 1.00000
O11 O 0.28563 0.36605 0.95472 1.00000
O12 O 0.71437 0.63395 0.04528 1.00000
