RbCu(IF4)2
Alexandria ALEXAlex-ID: agm004875606 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_547_spg65
RbI2F11 CuF2 RbIF4 I
2022-12-20 06:54:39.648300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875606).
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 agm004875606
data_agm004875606
_cell_length_a 5.96211
_cell_length_b 6.62934
_cell_length_c 9.64470
_cell_angle_alpha 47.63131
_cell_angle_beta 71.99575
_cell_angle_gamma 63.27709
_cell_volume 251.55098
_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 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
I1 I 0.28982 0.41814 0.00223 1.00000
I2 I 0.71018 0.58186 0.99777 1.00000
F1 F 0.71843 0.84574 0.71739 1.00000
F2 F 0.71438 0.29279 0.27845 1.00000
F3 F 0.28157 0.15426 0.28261 1.00000
F4 F 0.28562 0.70721 0.72155 1.00000
F5 F 0.78713 0.82771 0.17603 1.00000
F6 F 0.21287 0.17229 0.82397 1.00000
F7 F 0.20912 0.82771 0.17603 1.00000
F8 F 0.79088 0.17229 0.82397 1.00000
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