CsLi(ClF4)2
Alexandria ALEXAlex-ID: agm004885486 · 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
ABC2D8_353_spg2
CsClF4 LiF ClF3
2023-01-01 22:26:20.398813
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004885486).
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 agm004885486
data_agm004885486
_cell_length_a 4.60883
_cell_length_b 4.60883
_cell_length_c 9.38261
_cell_angle_alpha 89.61094
_cell_angle_beta 89.61094
_cell_angle_gamma 86.20034
_cell_volume 198.85262
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.56189 0.56189 0.19947 1.00000
Cl2 Cl 0.43811 0.43811 0.80053 1.00000
F1 F 0.73216 0.14999 0.80378 1.00000
F2 F 0.71473 0.71473 0.03809 1.00000
F3 F 0.41690 0.41690 0.36672 1.00000
F4 F 0.58310 0.58310 0.63328 1.00000
F5 F 0.28527 0.28527 0.96191 1.00000
F6 F 0.14999 0.73216 0.80378 1.00000
F7 F 0.85001 0.26784 0.19622 1.00000
F8 F 0.26784 0.85001 0.19622 1.00000
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