Rb2OF6
Alexandria ALEXAlex-ID: agm005776494 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_807_spg14
Rb(OF)2 RbF3 OF
2023-07-09 03:21:26.957294
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776494).
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 agm005776494
data_agm005776494
_cell_length_a 6.06787
_cell_length_b 6.07222
_cell_length_c 8.38007
_cell_angle_alpha 90.00000
_cell_angle_beta 90.09325
_cell_angle_gamma 90.00000
_cell_volume 308.76723
_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 0.99987 0.50043 0.74994 1.00000
Rb2 Rb 0.50013 0.00043 0.75006 1.00000
Rb3 Rb 0.49987 0.99957 0.24994 1.00000
Rb4 Rb 0.00013 0.49957 0.25006 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.00000 0.00000 0.50000 1.00000
F1 F 0.00024 0.99940 0.29240 1.00000
F2 F 0.79733 0.79723 0.49995 1.00000
F3 F 0.78547 0.78527 0.00039 1.00000
F4 F 0.71453 0.28527 0.49961 1.00000
F5 F 0.70267 0.29723 0.00005 1.00000
F6 F 0.49976 0.49940 0.20760 1.00000
F7 F 0.99976 0.00060 0.70760 1.00000
F8 F 0.20267 0.20277 0.50005 1.00000
F9 F 0.21453 0.21473 0.99961 1.00000
F10 F 0.28547 0.71473 0.50039 1.00000
F11 F 0.29733 0.70277 0.99995 1.00000
F12 F 0.50024 0.50060 0.79240 1.00000
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