K3YTi2Nb2O12
Alexandria ALEXAlex-ID: agm010784367 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_49_spg5
KYTi2O6 KNbO3
2024-08-24 23:50:02.453662
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010784367).
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 agm010784367
data_agm010784367
_cell_length_a 6.13645
_cell_length_b 6.13645
_cell_length_c 7.69215
_cell_angle_alpha 89.93898
_cell_angle_beta 89.93898
_cell_angle_gamma 103.30788
_cell_volume 281.87710
_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 0.04321 0.95679 0.50000 1.00000
K2 K 0.50737 0.49263 0.50000 1.00000
K3 K 0.51404 0.48596 0.00000 1.00000
Y1 Y 0.07983 0.92017 0.00000 1.00000
Ti1 Ti 0.54569 0.97949 0.24247 1.00000
Ti2 Ti 0.02051 0.45431 0.75753 1.00000
Nb1 Nb 0.01516 0.45429 0.24892 1.00000
Nb2 Nb 0.54571 0.98484 0.75108 1.00000
O1 O 0.16738 0.23375 0.21196 1.00000
O2 O 0.16248 0.23869 0.79195 1.00000
O3 O 0.76131 0.83752 0.20805 1.00000
O4 O 0.76625 0.83262 0.78804 1.00000
O5 O 0.50958 0.97013 0.49752 1.00000
O6 O 0.96268 0.53483 0.99851 1.00000
O7 O 0.46517 0.03732 0.00149 1.00000
O8 O 0.02987 0.49042 0.50248 1.00000
O9 O 0.24502 0.75551 0.23007 1.00000
O10 O 0.70398 0.28964 0.26035 1.00000
O11 O 0.24449 0.75498 0.76993 1.00000
O12 O 0.71036 0.29602 0.73965 1.00000
获取直接链接