Li3Ce5Zr2Ti6O26
Alexandria ALEXAlex-ID: agm010628516 · 空间群: P2 (#3)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5D6E26_0_spg3
Ce11O20 Li4Ti5O12 Ce5Ti2O12 TiO2 ZrO2
2024-05-29 21:07:37.784264
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010628516).
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 agm010628516
data_agm010628516
_cell_length_a 5.44907
_cell_length_b 5.47062
_cell_length_c 18.38595
_cell_angle_alpha 82.44463
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 543.32278
_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 0.29976 0.00000 0.50000 1.00000
Li2 Li 0.73397 0.50000 0.50000 1.00000
Li3 Li 0.23730 0.50000 0.50000 1.00000
Ce1 Ce 0.00926 0.10210 0.77732 1.00000
Ce2 Ce 0.49364 0.37645 0.22905 1.00000
Ce3 Ce 0.49364 0.62355 0.77095 1.00000
Ce4 Ce 0.00840 0.00000 0.00000 1.00000
Ce5 Ce 0.00926 0.89790 0.22268 1.00000
Zr1 Zr 0.50616 0.16750 0.64828 1.00000
Zr2 Zr 0.50616 0.83250 0.35172 1.00000
Ti1 Ti 0.00455 0.34706 0.34491 1.00000
Ti2 Ti 0.01117 0.43370 0.10199 1.00000
Ti3 Ti 0.50673 0.06392 0.89464 1.00000
Ti4 Ti 0.50673 0.93608 0.10536 1.00000
Ti5 Ti 0.01117 0.56630 0.89801 1.00000
Ti6 Ti 0.00455 0.65294 0.65509 1.00000
O1 O 0.25657 0.88676 0.66928 1.00000
O2 O 0.76563 0.89053 0.69005 1.00000
O3 O 0.79365 0.86439 0.88016 1.00000
O4 O 0.26267 0.77339 0.91867 1.00000
O5 O 0.99163 0.34193 0.43948 1.00000
O6 O 0.42878 0.03961 0.79198 1.00000
O7 O 0.07931 0.36407 0.20647 1.00000
O8 O 0.91836 0.50000 0.00000 1.00000
O9 O 0.47972 0.25202 0.54357 1.00000
O10 O 0.18799 0.24976 0.89940 1.00000
O11 O 0.69809 0.35344 0.86430 1.00000
O12 O 0.24795 0.60561 0.31075 1.00000
O13 O 0.75843 0.60375 0.30255 1.00000
O14 O 0.75843 0.39625 0.69745 1.00000
O15 O 0.24795 0.39439 0.68925 1.00000
O16 O 0.69809 0.64656 0.13570 1.00000
O17 O 0.18799 0.75024 0.10060 1.00000
O18 O 0.47972 0.74798 0.45643 1.00000
O19 O 0.07931 0.63593 0.79353 1.00000
O20 O 0.42878 0.96039 0.20802 1.00000
O21 O 0.57786 0.00000 0.00000 1.00000
O22 O 0.99163 0.65807 0.56052 1.00000
O23 O 0.26267 0.22661 0.08133 1.00000
O24 O 0.79365 0.13561 0.11984 1.00000
O25 O 0.76563 0.10947 0.30995 1.00000
O26 O 0.25657 0.11324 0.33072 1.00000
