Li2YZrF8
Alexandria ALEXAlex-ID: agm002284342 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_5_spg82
Li2ZrF6 YZrF7 LiYF4 Zr
2018-11-10 23:41:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284342).
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 agm002284342
data_agm002284342
_cell_length_a 5.22556
_cell_length_b 5.22217
_cell_length_c 6.49512
_cell_angle_alpha 113.73377
_cell_angle_beta 113.75032
_cell_angle_gamma 89.93037
_cell_volume 145.74848
_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 0.00004 0.00003 0.00004 1.00000
Li1 Li 0.25030 0.75026 0.50047 1.00000
Li2 Li 0.49964 0.49967 0.99933 1.00000
Zr1 Zr 0.74997 0.24997 0.49991 1.00000
F1 F 0.61188 0.00463 0.66880 1.00000
F2 F 0.12734 0.25767 0.83038 1.00000
F3 F 0.99621 0.94346 0.33144 1.00000
F4 F 0.33526 0.38800 0.33142 1.00000
F5 F 0.05693 0.66421 0.66876 1.00000
F6 F 0.74177 0.29694 0.16950 1.00000
F7 F 0.70308 0.57275 0.83039 1.00000
F8 F 0.42773 0.87252 0.16957 1.00000
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