CsIrIO6
Alexandria ALEXAlex-ID: agm002298992 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_77_spg149
Cs(IrO3)2 Cs2I4O11 CsO12 IrO2
2018-10-03 22:06:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298992).
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 agm002298992
data_agm002298992
_cell_length_a 5.31094
_cell_length_b 5.31094
_cell_length_c 6.85209
_cell_angle_alpha 90.00126
_cell_angle_beta 90.00139
_cell_angle_gamma 120.00144
_cell_volume 167.37460
_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
Cs1 Cs 1.00000 0.00000 0.00000 1.00000
I1 I 0.33333 0.66666 0.50001 1.00000
Ir1 Ir 0.66666 0.33334 0.50001 1.00000
O1 O 0.62454 0.62603 0.34103 1.00000
O2 O 0.00148 0.37543 0.34103 1.00000
O3 O 0.37394 0.99849 0.34103 1.00000
O4 O 0.00151 0.62606 0.65898 1.00000
O5 O 0.37397 0.37546 0.65898 1.00000
O6 O 0.62457 0.99852 0.65898 1.00000
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