H5ClO6
Alexandria ALEXAlex-ID: agm005262998 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_9_spg62
H7ClO7 ClO2 ClO6
2024-10-19 02:54:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262998).
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 agm005262998
data_agm005262998
_cell_length_a 6.75754
_cell_length_b 7.47039
_cell_length_c 10.52380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 531.25649
_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 0.27083 0.80844 0.63131 1.00000
H2 H 0.28804 0.77524 0.78043 1.00000
H3 H 0.77083 0.69156 0.36869 1.00000
H4 H 0.78804 0.72476 0.21957 1.00000
H5 H 0.22917 0.19156 0.13131 1.00000
H6 H 0.21196 0.22476 0.28043 1.00000
H7 H 0.72917 0.30844 0.86869 1.00000
H8 H 0.71196 0.27524 0.71957 1.00000
H9 H 0.25268 0.01643 0.73695 1.00000
H10 H 0.19231 0.24889 0.69248 1.00000
H11 H 0.24432 0.21431 0.84213 1.00000
H12 H 0.74432 0.28569 0.15787 1.00000
H13 H 0.69231 0.25111 0.30752 1.00000
H14 H 0.75268 0.48357 0.26305 1.00000
H15 H 0.25568 0.78569 0.34213 1.00000
H16 H 0.24732 0.98357 0.23695 1.00000
H17 H 0.30769 0.75111 0.19248 1.00000
H18 H 0.80769 0.74889 0.80752 1.00000
H19 H 0.74732 0.51643 0.76305 1.00000
H20 H 0.75568 0.71431 0.65787 1.00000
Cl1 Cl 0.27551 0.49105 0.49203 1.00000
Cl2 Cl 0.77551 0.00895 0.50797 1.00000
Cl3 Cl 0.22449 0.50895 0.99203 1.00000
Cl4 Cl 0.72449 0.99105 0.00797 1.00000
O1 O 0.21892 0.68404 0.49209 1.00000
O2 O 0.71892 0.81596 0.50791 1.00000
O3 O 0.28108 0.31596 0.99209 1.00000
O4 O 0.78108 0.18404 0.00791 1.00000
O5 O 0.13366 0.39461 0.57145 1.00000
O6 O 0.63366 0.10539 0.42855 1.00000
O7 O 0.36634 0.60539 0.07145 1.00000
O8 O 0.86634 0.89461 0.92855 1.00000
O9 O 0.47447 0.47081 0.53969 1.00000
O10 O 0.97447 0.02919 0.46031 1.00000
O11 O 0.02553 0.52919 0.03969 1.00000
O12 O 0.52553 0.97081 0.96031 1.00000
O13 O 0.23863 0.57038 0.86074 1.00000
O14 O 0.73863 0.92962 0.13926 1.00000
O15 O 0.26137 0.42962 0.36074 1.00000
O16 O 0.76137 0.07038 0.63926 1.00000
O17 O 0.31507 0.86354 0.71250 1.00000
O18 O 0.81507 0.63646 0.28750 1.00000
O19 O 0.18493 0.13646 0.21250 1.00000
O20 O 0.68493 0.36354 0.78750 1.00000
O21 O 0.19228 0.15958 0.76269 1.00000
O22 O 0.69228 0.34042 0.23731 1.00000
O23 O 0.30772 0.84042 0.26269 1.00000
O24 O 0.80772 0.65958 0.73731 1.00000
