HgClO
Alexandria ALEXAlex-ID: agm005686164 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7430_spg63
HgCl2 Hg5(ClO2)2 Hg(ClO)2
2023-06-19 13:43:35.625216
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686164).
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 agm005686164
data_agm005686164
_cell_length_a 4.42256
_cell_length_b 4.42362
_cell_length_c 9.32123
_cell_angle_alpha 93.51656
_cell_angle_beta 93.44570
_cell_angle_gamma 90.34160
_cell_volume 181.67692
_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
Hg1 Hg 0.68233 0.68252 0.57923 1.00000
Hg2 Hg 0.31767 0.31748 0.42077 1.00000
Cl1 Cl 0.97114 0.97073 0.28677 1.00000
Cl2 Cl 0.02886 0.02927 0.71323 1.00000
O1 O 0.58363 0.58439 0.96970 1.00000
O2 O 0.41637 0.41561 0.03030 1.00000
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