K2Sm(IrO4)3
Alexandria ALEXAlex-ID: agm004493414 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
K(IrO3)2 Sm6IrO12 KIrO3 KO4
2022-06-20 18:27:57.976986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004493414).
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 agm004493414
data_agm004493414
_cell_length_a 7.30681
_cell_length_b 7.30681
_cell_length_c 7.30681
_cell_angle_alpha 60.46816
_cell_angle_beta 60.46816
_cell_angle_gamma 60.46816
_cell_volume 278.76586
_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 0.61643 0.61643 0.61643 1.00000
K2 K 0.38357 0.38357 0.38357 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Ir2 Ir 0.00000 0.50000 0.00000 1.00000
Ir3 Ir 0.00000 0.00000 0.50000 1.00000
O1 O 0.30279 0.30279 0.90458 1.00000
O2 O 0.90031 0.90031 0.38285 1.00000
O3 O 0.38285 0.90031 0.90031 1.00000
O4 O 0.90458 0.30279 0.30279 1.00000
O5 O 0.90031 0.38285 0.90031 1.00000
O6 O 0.30279 0.90458 0.30279 1.00000
O7 O 0.69721 0.69721 0.09542 1.00000
O8 O 0.09969 0.09969 0.61715 1.00000
O9 O 0.61715 0.09969 0.09969 1.00000
O10 O 0.09542 0.69721 0.69721 1.00000
O11 O 0.09969 0.61715 0.09969 1.00000
O12 O 0.69721 0.09542 0.69721 1.00000
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