Rb7H4F4
Alexandria ALEXAlex-ID: agm005580892 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B4C7_9_spg139
Rb5HF4 RbH7 RbH
2023-06-08 17:05:59.451158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580892).
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 agm005580892
data_agm005580892
_cell_length_a 7.40753
_cell_length_b 10.76140
_cell_length_c 10.76140
_cell_angle_alpha 83.19712
_cell_angle_beta 69.86878
_cell_angle_gamma 69.86878
_cell_volume 756.23433
_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 0.64857 0.35143 1.00000
Rb2 Rb 0.50000 0.35143 0.64857 1.00000
Rb3 Rb 0.14857 0.35143 0.35143 1.00000
Rb4 Rb 0.85143 0.64857 0.64857 1.00000
Rb5 Rb 0.74824 0.00000 1.00000 1.00000
Rb6 Rb 0.25176 1.00000 0.00000 1.00000
Rb7 Rb 0.71471 0.57058 0.00000 1.00000
Rb8 Rb 0.28529 0.42942 1.00000 1.00000
Rb9 Rb 0.28529 1.00000 0.42942 1.00000
Rb10 Rb 0.71471 0.00000 0.57058 1.00000
Rb11 Rb 0.00000 0.27096 0.72904 1.00000
Rb12 Rb 1.00000 0.72904 0.27096 1.00000
Rb13 Rb 0.27096 0.72904 0.72904 1.00000
Rb14 Rb 0.72904 0.27096 0.27096 1.00000
H1 H 0.88361 0.23277 0.00000 1.00000
H2 H 0.11639 0.76723 1.00000 1.00000
H3 H 0.11639 1.00000 0.76723 1.00000
H4 H 0.88361 0.00000 0.23277 1.00000
H5 H 0.50000 0.84013 0.15987 1.00000
H6 H 0.50000 0.15987 0.84013 1.00000
H7 H 0.34013 0.15987 0.15987 1.00000
H8 H 0.65987 0.84013 0.84013 1.00000
F1 F 0.10829 0.78342 0.50000 1.00000
F2 F 0.39171 0.21658 0.50000 1.00000
F3 F 0.39171 0.50000 0.21658 1.00000
F4 F 0.10829 0.50000 0.78342 1.00000
F5 F 0.89171 0.50000 0.21658 1.00000
F6 F 0.60829 0.50000 0.78342 1.00000
F7 F 0.60829 0.78342 0.50000 1.00000
F8 F 0.89171 0.21658 0.50000 1.00000
