LiTi2Co3O10
Alexandria ALEXAlex-ID: agm003218878 · 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
AB2C3D10_51_spg1
Co3O4 LiCoO2 LiO8 TiO2
2021-12-06 11:15:22.125535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003218878).
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 agm003218878
data_agm003218878
_cell_length_a 4.93551
_cell_length_b 4.98397
_cell_length_c 7.87927
_cell_angle_alpha 73.97780
_cell_angle_beta 72.69053
_cell_angle_gamma 83.41236
_cell_volume 177.74004
_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 0.52494 0.59440 0.55357 1.00000
Ti1 Ti 0.12278 0.99011 0.30928 1.00000
Ti2 Ti 0.90881 0.00822 0.67025 1.00000
Co1 Co 0.01726 0.49302 0.98665 1.00000
Co2 Co 0.71609 0.99251 0.08567 1.00000
Co3 Co 0.31938 0.98833 0.89563 1.00000
O1 O 0.05285 0.77080 0.11057 1.00000
O2 O 0.13173 0.21941 0.45457 1.00000
O3 O 0.37550 0.19454 0.04374 1.00000
O4 O 0.21693 0.75078 0.77485 1.00000
O5 O 0.48085 0.80714 0.29934 1.00000
O6 O 0.55311 0.19356 0.68838 1.00000
O7 O 0.82871 0.23554 0.19436 1.00000
O8 O 0.66110 0.78455 0.93719 1.00000
O9 O 0.88832 0.77302 0.52666 1.00000
O10 O 0.98462 0.20978 0.86671 1.00000
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