LiTiFe2O5
Alexandria ALEXAlex-ID: agm005253906 · 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
ABC2D5_133_spg1
Li2TiO3 Ti(FeO2)2 Fe2O3
2023-05-07 14:53:20.820008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005253906).
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 agm005253906
data_agm005253906
_cell_length_a 5.40307
_cell_length_b 5.43268
_cell_length_c 7.63220
_cell_angle_alpha 80.71877
_cell_angle_beta 70.48086
_cell_angle_gamma 65.59140
_cell_volume 192.21139
_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 0.01839 0.01704 0.99329 1.00000
Li2 Li 0.67335 0.47736 0.60615 1.00000
Ti1 Ti 0.75755 0.03468 0.40861 1.00000
Ti2 Ti 0.07682 0.52308 0.78903 1.00000
Fe1 Fe 0.94653 0.52357 0.20895 1.00000
Fe2 Fe 0.50561 0.49022 0.00167 1.00000
Fe3 Fe 0.20181 0.99772 0.60517 1.00000
Fe4 Fe 0.39914 0.97430 0.18756 1.00000
O1 O 0.23305 0.28195 0.00573 1.00000
O2 O 0.43598 0.23171 0.59458 1.00000
O3 O 0.01063 0.21911 0.40041 1.00000
O4 O 0.90480 0.27780 0.78325 1.00000
O5 O 0.65371 0.21531 0.19885 1.00000
O6 O 0.32180 0.71118 0.79384 1.00000
O7 O 0.76781 0.70470 0.00512 1.00000
O8 O 0.13310 0.76498 0.20497 1.00000
O9 O 0.96910 0.78034 0.60523 1.00000
O10 O 0.59261 0.77022 0.40784 1.00000
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