H3ClO5
Alexandria ALEXAlex-ID: agm005235635 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_0_spg62
H7ClO7 ClO2 ClO6
2024-10-19 03:36:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235635).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005235635
data_agm005235635
_cell_length_a 6.89369
_cell_length_b 6.61518
_cell_length_c 9.36751
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 427.18694
_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 0.25000 0.66026 0.80939 1.00000
H2 H 0.25000 0.83974 0.30939 1.00000
H3 H 0.75000 0.33974 0.19061 1.00000
H4 H 0.75000 0.16026 0.69061 1.00000
H5 H 0.75000 0.08781 0.11552 1.00000
H6 H 0.75000 0.10652 0.29142 1.00000
H7 H 0.75000 0.39348 0.79142 1.00000
H8 H 0.75000 0.41219 0.61552 1.00000
H9 H 0.25000 0.89348 0.70858 1.00000
H10 H 0.25000 0.91219 0.88448 1.00000
H11 H 0.25000 0.60652 0.20858 1.00000
H12 H 0.25000 0.58781 0.38448 1.00000
Cl1 Cl 0.25000 0.32876 0.93480 1.00000
Cl2 Cl 0.25000 0.17124 0.43480 1.00000
Cl3 Cl 0.75000 0.67124 0.06520 1.00000
Cl4 Cl 0.75000 0.82876 0.56520 1.00000
O1 O 0.25000 0.45233 0.80039 1.00000
O2 O 0.25000 0.04767 0.30039 1.00000
O3 O 0.75000 0.54767 0.19961 1.00000
O4 O 0.75000 0.95233 0.69961 1.00000
O5 O 0.25000 0.46820 0.05466 1.00000
O6 O 0.25000 0.03180 0.55466 1.00000
O7 O 0.75000 0.53180 0.94534 1.00000
O8 O 0.75000 0.96820 0.44534 1.00000
O9 O 0.07854 0.20223 0.93517 1.00000
O10 O 0.42146 0.29777 0.43517 1.00000
O11 O 0.57854 0.79777 0.06483 1.00000
O12 O 0.92146 0.70223 0.56483 1.00000
O13 O 0.92146 0.79777 0.06483 1.00000
O14 O 0.57854 0.70223 0.56483 1.00000
O15 O 0.42146 0.20223 0.93517 1.00000
O16 O 0.07854 0.29777 0.43517 1.00000
O17 O 0.75000 0.17715 0.19847 1.00000
O18 O 0.75000 0.32285 0.69847 1.00000
O19 O 0.25000 0.82285 0.80153 1.00000
O20 O 0.25000 0.67715 0.30153 1.00000
