Li5Ni3O5F3
Alexandria ALEXAlex-ID: agm005241028 · 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
A3B3C5D5_0_spg1
LiNiO2 LiNi2O3 LiF
2023-05-07 04:50:16.709135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241028).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005241028
data_agm005241028
_cell_length_a 5.69834
_cell_length_b 5.83913
_cell_length_c 5.89164
_cell_angle_alpha 119.43047
_cell_angle_beta 118.72895
_cell_angle_gamma 90.31060
_cell_volume 142.03094
_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 0.51279 0.01165 0.52214 1.00000
Li2 Li 0.99142 0.00746 0.99653 1.00000
Li3 Li 0.98414 0.48394 0.98906 1.00000
Li4 Li 0.00151 0.99942 0.49861 1.00000
Li5 Li 0.50681 0.49143 0.99698 1.00000
Ni1 Ni 0.50611 0.00625 0.99872 1.00000
Ni2 Ni 0.50035 0.50065 0.50004 1.00000
Ni3 Ni 0.98711 0.48747 0.47204 1.00000
O1 O 0.74610 0.24637 0.99682 1.00000
O2 O 0.24927 0.28465 0.49976 1.00000
O3 O 0.73427 0.26696 0.48135 1.00000
O4 O 0.26654 0.73465 0.52244 1.00000
O5 O 0.75256 0.71780 0.50183 1.00000
F1 F 0.23487 0.24543 0.97976 1.00000
F2 F 0.76547 0.75558 0.02139 1.00000
F3 F 0.26068 0.76028 0.02253 1.00000
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