Rb2Ir(Cl2F)2
Alexandria ALEXAlex-ID: agm004565663 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_166_spg139
Rb2IrCl6 Rb2IrF6
2022-06-19 13:45:13.575460
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565663).
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 agm004565663
data_agm004565663
_cell_length_a 6.64552
_cell_length_b 6.76865
_cell_length_c 6.76865
_cell_angle_alpha 63.71102
_cell_angle_beta 64.70719
_cell_angle_gamma 64.70719
_cell_volume 235.92464
_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
Rb1 Rb 0.22000 0.73536 0.73536 1.00000
Rb2 Rb 0.78000 0.26464 0.26464 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.29078 0.73052 0.19884 1.00000
Cl2 Cl 0.70922 0.80116 0.26948 1.00000
Cl3 Cl 0.70922 0.26948 0.80116 1.00000
Cl4 Cl 0.29078 0.19884 0.73052 1.00000
F1 F 0.26222 0.19311 0.19311 1.00000
F2 F 0.73778 0.80689 0.80689 1.00000
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