LiNbF6
Alexandria ALEXAlex-ID: agm079198522 · 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
ABC6_23_spg12
LiNbF6
2025-07-01 05:06:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079198522).
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 agm079198522
data_agm079198522
_cell_length_a 5.28765
_cell_length_b 5.66904
_cell_length_c 5.69257
_cell_angle_alpha 61.40656
_cell_angle_beta 68.80562
_cell_angle_gamma 71.01288
_cell_volume 137.25421
_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 0.94310 0.06662 0.18660 1.00000
Nb1 Nb 0.54863 0.80540 0.93316 1.00000
F1 F 0.27127 0.14027 0.84580 1.00000
F2 F 0.71196 0.94716 0.08876 1.00000
F3 F 0.25406 0.70152 0.26771 1.00000
F4 F 0.80402 0.97330 0.58193 1.00000
F5 F 0.43007 0.65916 0.76223 1.00000
F6 F 0.78689 0.45659 0.08380 1.00000
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