KYTiO4
Alexandria ALEXAlex-ID: agm005048854 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_714_spg11
Y2TiO5 K2TiO3
2022-07-16 03:44:03.342234
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005048854).
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 agm005048854
data_agm005048854
_cell_length_a 5.92740
_cell_length_b 6.02017
_cell_length_c 7.45955
_cell_angle_alpha 90.00000
_cell_angle_beta 108.03195
_cell_angle_gamma 90.00000
_cell_volume 253.11197
_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
K1 K 0.68610 0.75000 0.92984 1.00000
K2 K 0.31390 0.25000 0.07016 1.00000
Y1 Y 0.81255 0.75000 0.45703 1.00000
Y2 Y 0.18745 0.25000 0.54297 1.00000
Ti1 Ti 0.27196 0.75000 0.33860 1.00000
Ti2 Ti 0.72804 0.25000 0.66140 1.00000
O1 O 0.94551 0.47756 0.67272 1.00000
O2 O 0.05449 0.97756 0.32728 1.00000
O3 O 0.05449 0.52244 0.32728 1.00000
O4 O 0.94551 0.02244 0.67272 1.00000
O5 O 0.47624 0.75000 0.19867 1.00000
O6 O 0.52376 0.25000 0.80133 1.00000
O7 O 0.48569 0.75000 0.56740 1.00000
O8 O 0.51431 0.25000 0.43260 1.00000
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