RbSO3F
Alexandria ALEXAlex-ID: agm005244828 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_93_spg62
RbSO3F
2023-05-09 23:51:27.723400
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244828).
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 agm005244828
data_agm005244828
_cell_length_a 6.17890
_cell_length_b 7.71346
_cell_length_c 9.11661
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 434.50435
_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 0.25000 0.33934 0.81643 1.00000
Rb2 Rb 0.25000 0.16066 0.31643 1.00000
Rb3 Rb 0.75000 0.66066 0.18357 1.00000
Rb4 Rb 0.75000 0.83934 0.68357 1.00000
S1 S 0.25000 0.79501 0.94884 1.00000
S2 S 0.25000 0.70499 0.44884 1.00000
S3 S 0.75000 0.20499 0.05116 1.00000
S4 S 0.75000 0.29501 0.55116 1.00000
O1 O 0.05146 0.69836 0.92194 1.00000
O2 O 0.44854 0.80164 0.42194 1.00000
O3 O 0.55146 0.30164 0.07806 1.00000
O4 O 0.94854 0.19836 0.57806 1.00000
O5 O 0.94854 0.30164 0.07806 1.00000
O6 O 0.55146 0.19836 0.57806 1.00000
O7 O 0.44854 0.69836 0.92194 1.00000
O8 O 0.05146 0.80164 0.42194 1.00000
O9 O 0.25000 0.90535 0.07698 1.00000
O10 O 0.25000 0.59465 0.57698 1.00000
O11 O 0.75000 0.09465 0.92302 1.00000
O12 O 0.75000 0.40535 0.42302 1.00000
F1 F 0.25000 0.93626 0.81096 1.00000
F2 F 0.25000 0.56374 0.31096 1.00000
F3 F 0.75000 0.06374 0.18904 1.00000
F4 F 0.75000 0.43626 0.68904 1.00000
