LiFeO3
Alexandria ALEXAlex-ID: agm005507579 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2846_spg5
LiFeO2 Fe2O3 LiO8
2023-03-20 07:04:13.346756
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507579).
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 agm005507579
data_agm005507579
_cell_length_a 6.61763
_cell_length_b 6.61763
_cell_length_c 5.94655
_cell_angle_alpha 77.28927
_cell_angle_beta 77.28927
_cell_angle_gamma 25.16907
_cell_volume 107.90172
_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 0.50000 0.50000 0.50000 1.00000
Li2 Li 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.83426 0.83426 0.32120 1.00000
Fe2 Fe 0.16574 0.16574 0.67880 1.00000
O1 O 0.02632 0.02632 0.73612 1.00000
O2 O 0.67529 0.67529 0.45298 1.00000
O3 O 0.97368 0.97368 0.26388 1.00000
O4 O 0.67224 0.67224 0.87475 1.00000
O5 O 0.32471 0.32471 0.54702 1.00000
O6 O 0.32776 0.32776 0.12525 1.00000
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