Li7Ni(O2F)2
Alexandria ALEXAlex-ID: agm005290714 · 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
AB2C4D7_73_spg1
LiNiO2 Li2O LiF
2023-05-11 15:51:42.861463
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290714).
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 agm005290714
data_agm005290714
_cell_length_a 5.76113
_cell_length_b 5.23314
_cell_length_c 5.67405
_cell_angle_alpha 111.34464
_cell_angle_beta 64.06325
_cell_angle_gamma 116.77378
_cell_volume 134.34070
_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 0.98162 0.77481 0.58185 1.00000
Li2 Li 0.42699 0.99394 0.29681 1.00000
Li3 Li 0.65908 0.62876 0.36284 1.00000
Li4 Li 0.47546 0.49241 0.93342 1.00000
Li5 Li 0.96498 0.26019 0.94833 1.00000
Li6 Li 0.62568 0.09567 0.65097 1.00000
Li7 Li 0.06389 0.33963 0.36906 1.00000
Ni1 Ni 0.05673 0.80920 0.97937 1.00000
O1 O 0.78707 0.98439 0.23479 1.00000
O2 O 0.89295 0.46406 0.75780 1.00000
O3 O 0.11142 0.65026 0.19509 1.00000
O4 O 0.25628 0.07136 0.74419 1.00000
F1 F 0.62658 0.77985 0.71946 1.00000
F2 F 0.41028 0.31287 0.23405 1.00000
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