RbH2F4
Alexandria ALEXAlex-ID: agm003449735 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1391_spg5
RbF5 Rb2H5F7 RbF8
2022-02-28 20:31:18.408332
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003449735).
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 agm003449735
data_agm003449735
_cell_length_a 5.20918
_cell_length_b 5.21074
_cell_length_c 9.48374
_cell_angle_alpha 106.38067
_cell_angle_beta 90.48069
_cell_angle_gamma 117.96528
_cell_volume 215.11045
_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 0.12388 0.62642 0.50033 1.00000
Rb2 Rb 0.93363 0.93363 0.00017 1.00000
H1 H 0.69744 0.21527 0.80494 1.00000
H2 H 0.40961 0.89141 0.19516 1.00000
H3 H 0.65458 0.59878 0.27551 1.00000
H4 H 0.32737 0.38241 0.72381 1.00000
F1 F 0.52436 0.12670 0.34178 1.00000
F2 F 0.34591 0.73937 0.09389 1.00000
F3 F 0.78791 0.18520 0.65863 1.00000
F4 F 0.08950 0.09992 0.73032 1.00000
F5 F 0.36551 0.35646 0.27125 1.00000
F6 F 0.64553 0.25189 0.90610 1.00000
F7 F 0.48752 0.57373 0.71257 1.00000
F8 F 0.85724 0.76882 0.28555 1.00000
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