Y(HCl2)2
Alexandria ALEXAlex-ID: agm005997293 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2021_spg1
H3Cl HCl YCl3
2023-07-11 10:17:26.527645
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997293).
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 agm005997293
data_agm005997293
_cell_length_a 3.93226
_cell_length_b 6.58435
_cell_length_c 7.26194
_cell_angle_alpha 84.61713
_cell_angle_beta 82.02747
_cell_angle_gamma 70.12671
_cell_volume 174.89507
_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
Y1 Y 0.87180 0.43513 0.04032 1.00000
H1 H 0.66684 0.25792 0.28062 1.00000
H2 H 0.71449 0.90250 0.74463 1.00000
Cl1 Cl 0.19902 0.71824 0.10122 1.00000
Cl2 Cl 0.80598 0.71181 0.67570 1.00000
Cl3 Cl 0.53681 0.24240 0.84281 1.00000
Cl4 Cl 0.20507 0.23201 0.31471 1.00000
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