Rb3W(IF3)2
Alexandria ALEXAlex-ID: agm004662829 · 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
AB2C3D6_226_spg65
RbI3 Rb2WF6 RbI
2022-06-27 10:17:21.936644
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004662829).
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
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# CIF generated by HEAS from Alexandria entry agm004662829
data_agm004662829
_cell_length_a 5.63225
_cell_length_b 8.23602
_cell_length_c 9.62564
_cell_angle_alpha 115.32910
_cell_angle_beta 93.97117
_cell_angle_gamma 90.00000
_cell_volume 402.39627
_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 0.00000 0.50000 0.00000 1.00000
Rb2 Rb 0.50000 0.50000 0.50000 1.00000
Rb3 Rb 0.50000 0.00000 0.50000 1.00000
W1 W 0.50000 0.00000 0.00000 1.00000
I1 I 0.98640 0.69846 0.39692 1.00000
I2 I 0.01360 0.30154 0.60308 1.00000
F1 F 0.73268 0.17934 0.01268 1.00000
F2 F 0.26732 0.82066 0.98732 1.00000
F3 F 0.50686 0.88667 0.77334 1.00000
F4 F 0.49314 0.11333 0.22666 1.00000
F5 F 0.26732 0.16666 0.98732 1.00000
F6 F 0.73268 0.83334 0.01268 1.00000
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