HCl2O
Alexandria ALEXAlex-ID: agm003633009 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8090_spg14
HCl5 Cl2O H2O
2022-04-14 14:06:14.321300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003633009).
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 agm003633009
data_agm003633009
_cell_length_a 4.71906
_cell_length_b 8.22104
_cell_length_c 8.96332
_cell_angle_alpha 84.14039
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 345.92015
_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 0.13718 0.27015 0.23763 1.00000
H2 H 0.63718 0.22985 0.26237 1.00000
H3 H 0.86282 0.72985 0.76237 1.00000
H4 H 0.36282 0.77015 0.73763 1.00000
Cl1 Cl 0.43000 0.29528 0.56227 1.00000
Cl2 Cl 0.93000 0.20472 0.93773 1.00000
Cl3 Cl 0.57000 0.70472 0.43773 1.00000
Cl4 Cl 0.07000 0.79528 0.06227 1.00000
Cl5 Cl 0.49426 0.03541 0.64975 1.00000
Cl6 Cl 0.99426 0.46459 0.85025 1.00000
Cl7 Cl 0.50574 0.96459 0.35025 1.00000
Cl8 Cl 0.00574 0.53541 0.14975 1.00000
O1 O 0.44535 0.17777 0.28350 1.00000
O2 O 0.94535 0.32223 0.21650 1.00000
O3 O 0.55465 0.82223 0.71650 1.00000
O4 O 0.05465 0.67777 0.78350 1.00000
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