K(IrO2)4
Alexandria ALEXAlex-ID: agm005226986 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1_spg8
KIrO3 IrO2 Ir
2023-05-06 14:04:53.046711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226986).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005226986
data_agm005226986
_cell_length_a 7.31073
_cell_length_b 7.31073
_cell_length_c 7.31073
_cell_angle_alpha 92.76920
_cell_angle_beta 92.76920
_cell_angle_gamma 154.60523
_cell_volume 163.47010
_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 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.83310 0.64832 0.48142 1.00000
Ir2 Ir 0.16690 0.35168 0.51858 1.00000
Ir3 Ir 0.35168 0.83310 0.18478 1.00000
Ir4 Ir 0.64832 0.16690 0.81522 1.00000
O1 O 0.45293 0.16084 0.61377 1.00000
O2 O 0.54707 0.83916 0.38623 1.00000
O3 O 0.83916 0.45293 0.29208 1.00000
O4 O 0.16084 0.54707 0.70792 1.00000
O5 O 0.20172 0.15022 0.35194 1.00000
O6 O 0.79828 0.84978 0.64806 1.00000
O7 O 0.84978 0.20172 0.05150 1.00000
O8 O 0.15022 0.79828 0.94850 1.00000
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