LiOF2
Alexandria ALEXAlex-ID: agm005692825 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_184_spg65
OF LiF
2023-07-12 05:26:52.580575
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692825).
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 agm005692825
data_agm005692825
_cell_length_a 3.04474
_cell_length_b 5.32863
_cell_length_c 5.54270
_cell_angle_alpha 108.52398
_cell_angle_beta 90.00150
_cell_angle_gamma 90.00250
_cell_volume 85.26728
_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 0.27772 0.83789 0.55675 1.00000
Li2 Li 0.77803 0.34812 0.54650 1.00000
O1 O 0.77747 0.84819 0.12079 1.00000
O2 O 0.27766 0.33775 0.98247 1.00000
F1 F 0.77755 0.62443 0.35901 1.00000
F2 F 0.27762 0.09470 0.34483 1.00000
F3 F 0.27787 0.56167 0.74444 1.00000
F4 F 0.77755 0.09134 0.75860 1.00000
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