H6ClO2
Alexandria ALEXAlex-ID: agm005678147 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2561_spg15
H7ClO2 H7ClO3 H3ClO
2023-07-07 10:13:11.245586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678147).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005678147
data_agm005678147
_cell_length_a 7.33171
_cell_length_b 7.97534
_cell_length_c 7.33172
_cell_angle_alpha 55.77485
_cell_angle_beta 102.62884
_cell_angle_gamma 55.77494
_cell_volume 182.48030
_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 0.18200 0.41549 0.26919 1.00000
H2 H 0.73081 0.08451 0.81800 1.00000
H3 H 0.81800 0.58451 0.73081 1.00000
H4 H 0.26919 0.91549 0.18200 1.00000
H5 H 0.07986 0.39968 0.47095 1.00000
H6 H 0.52905 0.10032 0.92014 1.00000
H7 H 0.92014 0.60032 0.52905 1.00000
H8 H 0.47095 0.89968 0.07986 1.00000
H9 H 0.34472 0.75638 0.09280 1.00000
H10 H 0.90720 0.74362 0.65528 1.00000
H11 H 0.65528 0.24362 0.90720 1.00000
H12 H 0.09280 0.25638 0.34472 1.00000
Cl1 Cl 0.09430 0.75000 0.90570 1.00000
Cl2 Cl 0.90570 0.25000 0.09430 1.00000
O1 O 0.44371 0.75769 0.21057 1.00000
O2 O 0.78943 0.74231 0.55629 1.00000
O3 O 0.55629 0.24231 0.78943 1.00000
O4 O 0.21057 0.25769 0.44371 1.00000
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