K2TaIrO6
Alexandria ALEXAlex-ID: agm004923331 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
KIrO3 KTaO3
2022-07-30 11:16:22.913225
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004923331).
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 agm004923331
data_agm004923331
_cell_length_a 5.63033
_cell_length_b 5.63033
_cell_length_c 5.63101
_cell_angle_alpha 120.00936
_cell_angle_beta 120.00948
_cell_angle_gamma 89.99158
_cell_volume 126.19634
_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 0.74987 0.25023 0.49961 1.00000
K2 K 0.24974 0.75037 0.49961 1.00000
Ta1 Ta 0.49991 0.50041 0.99983 1.00000
Ir1 Ir 0.99992 0.00042 0.99984 1.00000
O1 O 0.75091 0.75143 0.99975 1.00000
O2 O 0.75065 0.75116 0.50165 1.00000
O3 O 0.24894 0.24941 0.99995 1.00000
O4 O 0.75102 0.24934 0.99983 1.00000
O5 O 0.24920 0.24969 0.49805 1.00000
O6 O 0.24881 0.75149 0.99982 1.00000
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