LiFe6(OF2)4
Alexandria ALEXAlex-ID: agm005240706 · 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
AB4C6D8_49_spg1
Li3FeF6 Fe2O3 FeF2
2024-10-15 21:27:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240706).
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 agm005240706
data_agm005240706
_cell_length_a 7.87913
_cell_length_b 5.69767
_cell_length_c 5.89482
_cell_angle_alpha 69.39972
_cell_angle_beta 68.89998
_cell_angle_gamma 69.28476
_cell_volume 223.15633
_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 0.64259 0.34702 0.84992 1.00000
Fe1 Fe 0.84769 0.67404 0.66940 1.00000
Fe2 Fe 0.66794 0.35555 0.31340 1.00000
Fe3 Fe 0.31959 0.68892 0.64821 1.00000
Fe4 Fe 0.15189 0.33191 0.37979 1.00000
Fe5 Fe 0.47672 0.94566 0.03949 1.00000
Fe6 Fe 0.99689 0.99562 0.02889 1.00000
O1 O 0.30220 0.99907 0.36640 1.00000
O2 O 0.66248 0.61382 0.98402 1.00000
O3 O 0.97274 0.30498 0.71774 1.00000
O4 O 0.00754 0.70327 0.32342 1.00000
F1 F 0.68691 0.05121 0.63710 1.00000
F2 F 0.36922 0.37231 0.94601 1.00000
F3 F 0.27304 0.92124 0.89649 1.00000
F4 F 0.97233 0.24881 0.21644 1.00000
F5 F 0.62937 0.59156 0.54011 1.00000
F6 F 0.01983 0.76621 0.81376 1.00000
F7 F 0.36279 0.42683 0.43647 1.00000
F8 F 0.71325 0.06824 0.12001 1.00000
获取直接链接