RbCu2IF2
Alexandria ALEXAlex-ID: agm004746597 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_313_spg11
Rb2CuF4 Cu3I4 Cu
2022-07-11 21:20:47.814876
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004746597).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004746597
data_agm004746597
_cell_length_a 5.00959
_cell_length_b 6.48434
_cell_length_c 8.42916
_cell_angle_alpha 110.10021
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.13492
_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 0.75000 0.30784 0.59039 1.00000
Rb2 Rb 0.25000 0.69216 0.40961 1.00000
Cu1 Cu 0.49882 0.11904 0.14952 1.00000
Cu2 Cu 0.00118 0.11904 0.14952 1.00000
Cu3 Cu 0.99882 0.88096 0.85048 1.00000
Cu4 Cu 0.50118 0.88096 0.85048 1.00000
I1 I 0.25000 0.25934 0.92670 1.00000
I2 I 0.75000 0.74066 0.07330 1.00000
F1 F 0.25000 0.14102 0.36253 1.00000
F2 F 0.25000 0.61698 0.70865 1.00000
F3 F 0.75000 0.85898 0.63747 1.00000
F4 F 0.75000 0.38302 0.29135 1.00000
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