Li3BiF6
Alexandria ALEXAlex-ID: agm005222446 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_853_spg12
LiBiF4 LiF
2023-04-21 07:51:22.090733
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222446).
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
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# CIF generated by HEAS from Alexandria entry agm005222446
data_agm005222446
_cell_length_a 6.42069
_cell_length_b 5.84477
_cell_length_c 6.42791
_cell_angle_alpha 122.16440
_cell_angle_beta 58.48703
_cell_angle_gamma 90.68335
_cell_volume 161.79794
_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
Li1 Li 0.00000 0.00000 0.50000 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Li3 Li 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
F1 F 0.70271 0.78161 0.01558 1.00000
F2 F 0.29729 0.21839 0.98442 1.00000
F3 F 0.22295 0.76661 0.48433 1.00000
F4 F 0.77705 0.23339 0.51567 1.00000
F5 F 0.25893 0.78430 0.04613 1.00000
F6 F 0.74107 0.21570 0.95387 1.00000
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