KYNbAlO6
Alexandria ALEXAlex-ID: agm011105347 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_11_spg129
KNbO3 Y3Al5O12 K3YNb2O8 YNbO4
2024-05-31 19:32:33.779069
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011105347).
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 agm011105347
data_agm011105347
_cell_length_a 5.50623
_cell_length_b 5.50623
_cell_length_c 7.77711
_cell_angle_alpha 89.98000
_cell_angle_beta 89.98000
_cell_angle_gamma 90.93374
_cell_volume 235.75985
_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 0.74805 0.25195 0.00000 1.00000
K2 K 0.25195 0.74805 0.00000 1.00000
Y1 Y 0.73886 0.26114 0.50000 1.00000
Y2 Y 0.26114 0.73886 0.50000 1.00000
Nb1 Nb 0.25278 0.25278 0.23931 1.00000
Nb2 Nb 0.74722 0.74722 0.76069 1.00000
Al1 Al 0.25057 0.25057 0.74140 1.00000
Al2 Al 0.74943 0.74943 0.25860 1.00000
O1 O 0.00707 0.49869 0.71689 1.00000
O2 O 0.49869 0.00707 0.71689 1.00000
O3 O 0.99293 0.50131 0.28311 1.00000
O4 O 0.50131 0.99293 0.28311 1.00000
O5 O 0.22396 0.22396 0.99239 1.00000
O6 O 0.77604 0.77604 0.00761 1.00000
O7 O 0.00685 0.00685 0.68769 1.00000
O8 O 0.99315 0.99315 0.31231 1.00000
O9 O 0.31220 0.31220 0.50398 1.00000
O10 O 0.68780 0.68780 0.49602 1.00000
O11 O 0.49596 0.49596 0.77267 1.00000
O12 O 0.50404 0.50404 0.22733 1.00000
获取直接链接