RbIrO4
Alexandria ALEXAlex-ID: agm002229322 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_3_spg88
Rb(IrO3)2 RbIrO3 RbO4
2018-07-21 05:38:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002229322).
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 agm002229322
data_agm002229322
_cell_length_a 5.99291
_cell_length_b 5.99133
_cell_length_c 8.02406
_cell_angle_alpha 111.92029
_cell_angle_beta 111.92448
_cell_angle_gamma 89.99774
_cell_volume 244.67617
_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
Ir1 Ir 0.87511 0.12490 0.74999 1.00000
Ir2 Ir 0.12489 0.87510 0.25000 1.00000
O1 O 0.72932 0.08715 0.89827 1.00000
O2 O 0.08720 0.16931 0.39819 1.00000
O3 O 0.68900 0.27086 0.60187 1.00000
O4 O 0.16919 0.31089 0.89797 1.00000
O5 O 0.83081 0.68911 0.10202 1.00000
O6 O 0.31100 0.72914 0.39813 1.00000
O7 O 0.91280 0.83069 0.60181 1.00000
O8 O 0.27068 0.91285 0.10173 1.00000
Rb1 Rb 0.62492 0.37496 0.24997 1.00000
Rb2 Rb 0.37508 0.62504 0.75003 1.00000
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