RbHSO4
Alexandria ALEXAlex-ID: agm007654875 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1009_spg14
RbHSO4
2024-12-05 10:21:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654875).
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 agm007654875
data_agm007654875
_cell_length_a 7.96832
_cell_length_b 5.93774
_cell_length_c 11.03160
_cell_angle_alpha 90.00000
_cell_angle_beta 121.13754
_cell_angle_gamma 90.00000
_cell_volume 446.74908
_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 0.21554 0.21619 0.85363 1.00000
Rb2 Rb 0.78446 0.71619 0.64637 1.00000
Rb3 Rb 0.78446 0.78381 0.14637 1.00000
Rb4 Rb 0.21554 0.28381 0.35363 1.00000
H1 H 0.46515 0.00930 0.70797 1.00000
H2 H 0.53485 0.50930 0.79203 1.00000
H3 H 0.53485 0.99070 0.29203 1.00000
H4 H 0.46515 0.49070 0.20797 1.00000
S1 S 0.25179 0.74569 0.59019 1.00000
S2 S 0.74821 0.24569 0.90981 1.00000
S3 S 0.74821 0.25431 0.40981 1.00000
S4 S 0.25179 0.75431 0.09019 1.00000
O1 O 0.18192 0.76806 0.68866 1.00000
O2 O 0.81808 0.26806 0.81134 1.00000
O3 O 0.81808 0.23194 0.31134 1.00000
O4 O 0.18192 0.73194 0.18866 1.00000
O5 O 0.10202 0.73282 0.44083 1.00000
O6 O 0.89798 0.23282 0.05917 1.00000
O7 O 0.89798 0.26718 0.55917 1.00000
O8 O 0.10202 0.76718 0.94083 1.00000
O9 O 0.39742 0.55868 0.63208 1.00000
O10 O 0.60258 0.05868 0.86792 1.00000
O11 O 0.60258 0.44132 0.36792 1.00000
O12 O 0.39742 0.94132 0.13208 1.00000
O13 O 0.37084 0.97067 0.60268 1.00000
O14 O 0.62916 0.47067 0.89732 1.00000
O15 O 0.62916 0.02933 0.39732 1.00000
O16 O 0.37084 0.52933 0.10268 1.00000
