Li2Ti3V3O12
Alexandria ALEXAlex-ID: agm006222887 · 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
A2B3C3D12_69_spg2
LiTiVO4 TiV2O5 TiO2 Li3VO4
2023-10-31 23:53:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006222887).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006222887
data_agm006222887
_cell_length_a 7.21349
_cell_length_b 8.72025
_cell_length_c 8.71368
_cell_angle_alpha 103.14291
_cell_angle_beta 111.90534
_cell_angle_gamma 99.40562
_cell_volume 476.16525
_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 0.34771 0.73994 0.59625 1.00000
Li2 Li 0.84768 0.24003 0.59616 1.00000
Li3 Li 0.94990 0.98619 0.98783 1.00000
Li4 Li 0.44990 0.48619 0.98780 1.00000
Ti1 Ti 0.50928 0.48131 0.45719 1.00000
Ti2 Ti 0.00929 0.98134 0.45724 1.00000
Ti3 Ti 0.29843 0.01852 0.83549 1.00000
Ti4 Ti 0.79842 0.51852 0.83549 1.00000
Ti5 Ti 0.14968 0.50372 0.15813 1.00000
Ti6 Ti 0.64970 0.00375 0.15817 1.00000
V1 V 0.24758 0.74945 0.99773 1.00000
V2 V 0.91214 0.74255 0.65819 1.00000
V3 V 0.58494 0.75955 0.33372 1.00000
V4 V 0.74756 0.24942 0.99771 1.00000
V5 V 0.41213 0.24254 0.65820 1.00000
V6 V 0.08495 0.25954 0.33372 1.00000
O1 O 0.44422 0.24659 0.90292 1.00000
O2 O 0.94424 0.74660 0.90290 1.00000
O3 O 0.04880 0.26293 0.09094 1.00000
O4 O 0.54882 0.76296 0.09095 1.00000
O5 O 0.02366 0.99733 0.74787 1.00000
O6 O 0.52366 0.49733 0.74790 1.00000
O7 O 0.46650 0.50159 0.24078 1.00000
O8 O 0.96647 0.00159 0.24080 1.00000
O9 O 0.29436 0.98906 0.60132 1.00000
O10 O 0.79437 0.48907 0.60134 1.00000
O11 O 0.22175 0.50873 0.40044 1.00000
O12 O 0.72172 0.00876 0.40045 1.00000
O13 O 0.64578 0.01375 0.93590 1.00000
O14 O 0.14578 0.51377 0.93591 1.00000
O15 O 0.86095 0.49895 0.06987 1.00000
O16 O 0.36094 0.99898 0.06985 1.00000
O17 O 0.88847 0.75991 0.42815 1.00000
O18 O 0.38847 0.25988 0.42816 1.00000
O19 O 0.60506 0.72705 0.55952 1.00000
O20 O 0.10505 0.22706 0.55955 1.00000
O21 O 0.22656 0.76617 0.77491 1.00000
O22 O 0.72652 0.26617 0.77491 1.00000
O23 O 0.27427 0.74661 0.22281 1.00000
O24 O 0.77427 0.24661 0.22282 1.00000
