SrH5ClO3
Alexandria ALEXAlex-ID: agm077635179 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D5_98_spg31
SrHClO H2O
2025-01-12 20:41:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077635179).
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
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# CIF generated by HEAS from Alexandria entry agm077635179
data_agm077635179
_cell_length_a 4.22541
_cell_length_b 5.28694
_cell_length_c 10.92671
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 244.09715
_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
Sr1 Sr 0.00000 0.94347 0.63709 1.00000
Sr2 Sr 0.50000 0.44347 0.36291 1.00000
H1 H 0.31984 0.94898 0.20877 1.00000
H2 H 0.00000 0.62607 0.15061 1.00000
H3 H 0.68016 0.94898 0.20877 1.00000
H4 H 0.00000 0.32719 0.15394 1.00000
H5 H 0.18016 0.44898 0.79123 1.00000
H6 H 0.50000 0.12607 0.84939 1.00000
H7 H 0.81984 0.44898 0.79123 1.00000
H8 H 0.50000 0.82719 0.84606 1.00000
H9 H 0.00000 0.08453 0.38962 1.00000
H10 H 0.50000 0.58453 0.61038 1.00000
Cl1 Cl 0.00000 0.98100 0.07461 1.00000
Cl2 Cl 0.50000 0.48100 0.92539 1.00000
O1 O 0.50000 0.94173 0.26899 1.00000
O2 O 0.00000 0.47979 0.20851 1.00000
O3 O 0.00000 0.44173 0.73101 1.00000
O4 O 0.50000 0.97979 0.79149 1.00000
O5 O 0.00000 0.21800 0.45135 1.00000
O6 O 0.50000 0.71800 0.54865 1.00000
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