LiH6ClO7
Alexandria ALEXAlex-ID: agm003239679 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6D7_0_spg186
LiH2ClO5 H2O
2021-12-15 02:00:12.705280
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239679).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003239679
data_agm003239679
_cell_length_a 7.72103
_cell_length_b 7.72103
_cell_length_c 5.63252
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00219
_cell_volume 290.78669
_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
Cl1 Cl 0.33333 0.66667 0.00968 1.00000
Cl2 Cl 0.66667 0.33333 0.50968 1.00000
H1 H 0.26659 0.33067 0.46106 1.00000
H2 H 0.66933 0.93590 0.46107 1.00000
H3 H 0.06408 0.73342 0.46106 1.00000
H4 H 0.73341 0.66933 0.96106 1.00000
H5 H 0.33067 0.06410 0.96107 1.00000
H6 H 0.93592 0.26658 0.96106 1.00000
H7 H 0.66933 0.73341 0.46106 1.00000
H8 H 0.06410 0.33067 0.46107 1.00000
H9 H 0.26658 0.93592 0.46106 1.00000
H10 H 0.33067 0.26659 0.96106 1.00000
H11 H 0.93590 0.66933 0.96107 1.00000
H12 H 0.73342 0.06408 0.96106 1.00000
Li1 Li 0.00000 1.00000 0.21768 1.00000
Li2 Li 1.00000 0.00000 0.71768 1.00000
O1 O 0.33334 0.66666 0.26792 1.00000
O2 O 0.66666 0.33334 0.76792 1.00000
O3 O 0.43649 0.56351 0.92078 1.00000
O4 O 0.43651 0.87300 0.92081 1.00000
O5 O 0.12700 0.56349 0.92081 1.00000
O6 O 0.56351 0.43649 0.42078 1.00000
O7 O 0.56349 0.12700 0.42081 1.00000
O8 O 0.87300 0.43651 0.42081 1.00000
O9 O 0.12129 0.87871 0.46740 1.00000
O10 O 0.12130 0.24259 0.46741 1.00000
O11 O 0.75741 0.87870 0.46741 1.00000
O12 O 0.87871 0.12129 0.96740 1.00000
O13 O 0.87870 0.75741 0.96741 1.00000
O14 O 0.24259 0.12130 0.96741 1.00000
