LiTi4O6
Alexandria ALEXAlex-ID: agm005246293 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_202_spg6
TiO LiTi2O4
2023-04-21 10:20:47.655447
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246293).
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 agm005246293
data_agm005246293
_cell_length_a 2.91326
_cell_length_b 5.16493
_cell_length_c 8.06233
_cell_angle_alpha 71.30153
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 114.90895
_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 0.00000 0.56587 0.44607 1.00000
Ti1 Ti 0.00000 0.82391 0.69801 1.00000
Ti2 Ti 0.00000 0.73581 0.04243 1.00000
Ti3 Ti 0.50000 0.19118 0.01296 1.00000
Ti4 Ti 0.50000 0.10451 0.36058 1.00000
O1 O 0.50000 0.93215 0.85431 1.00000
O2 O 0.50000 0.72849 0.54295 1.00000
O3 O 0.00000 0.46272 0.88503 1.00000
O4 O 0.50000 0.47120 0.18415 1.00000
O5 O 0.00000 0.18518 0.50752 1.00000
O6 O 0.00000 0.98648 0.20707 1.00000
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