Li2FeO2F
Alexandria ALEXAlex-ID: agm005241663 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_18_spg5
Li2FeO2F
2023-05-09 15:15:55.854562
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241663).
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 agm005241663
data_agm005241663
_cell_length_a 5.13206
_cell_length_b 5.13206
_cell_length_c 9.75460
_cell_angle_alpha 85.69939
_cell_angle_beta 85.69939
_cell_angle_gamma 119.36242
_cell_volume 221.42781
_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 0.69145 0.82829 0.50039 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Li3 Li 0.07373 0.92627 0.25000 1.00000
Li4 Li 0.17171 0.30855 0.99961 1.00000
Li5 Li 0.00000 0.50000 0.50000 1.00000
Li6 Li 0.82829 0.69145 0.00039 1.00000
Li7 Li 0.92627 0.07373 0.75000 1.00000
Li8 Li 0.30855 0.17171 0.49961 1.00000
Fe1 Fe 0.24892 0.75108 0.75000 1.00000
Fe2 Fe 0.43194 0.56806 0.25000 1.00000
Fe3 Fe 0.56806 0.43194 0.75000 1.00000
Fe4 Fe 0.75108 0.24892 0.25000 1.00000
O1 O 0.76618 0.95790 0.13996 1.00000
O2 O 0.51872 0.69744 0.86692 1.00000
O3 O 0.30256 0.48128 0.63308 1.00000
O4 O 0.95790 0.76618 0.63996 1.00000
O5 O 0.04210 0.23382 0.36004 1.00000
O6 O 0.69744 0.51872 0.36692 1.00000
O7 O 0.48128 0.30256 0.13308 1.00000
O8 O 0.23382 0.04210 0.86004 1.00000
F1 F 0.36124 0.85811 0.37870 1.00000
F2 F 0.85811 0.36124 0.87870 1.00000
F3 F 0.14189 0.63876 0.12130 1.00000
F4 F 0.63876 0.14189 0.62130 1.00000
