KRb5S4(BrO6)2
Alexandria ALEXAlex-ID: agm010899694 · 空间群: P4/mnc (#128)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5E12_2_spg128
Rb2SO4 KS6Br Rb2S2O7 K2SO4 RbBr
2025-01-02 23:13:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010899694).
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 agm010899694
data_agm010899694
_cell_length_a 9.29311
_cell_length_b 9.29311
_cell_length_c 12.56985
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1085.55597
_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
K1 K 0.50000 0.50000 0.50000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
Rb1 Rb 0.00000 0.00000 0.50000 1.00000
Rb2 Rb 0.50000 0.50000 0.00000 1.00000
Rb3 Rb 0.82203 0.67797 0.25000 1.00000
Rb4 Rb 0.17797 0.32203 0.25000 1.00000
Rb5 Rb 0.67797 0.17797 0.75000 1.00000
Rb6 Rb 0.32203 0.82203 0.75000 1.00000
Rb7 Rb 0.67797 0.17797 0.25000 1.00000
Rb8 Rb 0.32203 0.82203 0.25000 1.00000
Rb9 Rb 0.17797 0.32203 0.75000 1.00000
Rb10 Rb 0.82203 0.67797 0.75000 1.00000
S1 S 0.56965 0.90468 0.50000 1.00000
S2 S 0.43035 0.09532 0.50000 1.00000
S3 S 0.93035 0.40468 0.00000 1.00000
S4 S 0.06965 0.59532 0.00000 1.00000
S5 S 0.90468 0.43035 0.50000 1.00000
S6 S 0.09532 0.56965 0.50000 1.00000
S7 S 0.40468 0.06965 0.00000 1.00000
S8 S 0.59532 0.93035 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.25489 1.00000
Br2 Br 0.00000 0.00000 0.75489 1.00000
Br3 Br 0.50000 0.50000 0.74511 1.00000
Br4 Br 0.00000 0.00000 0.24511 1.00000
O1 O 0.78496 0.53392 0.50000 1.00000
O2 O 0.21504 0.46608 0.50000 1.00000
O3 O 0.71504 0.03392 0.00000 1.00000
O4 O 0.28496 0.96608 0.00000 1.00000
O5 O 0.53392 0.21504 0.50000 1.00000
O6 O 0.46608 0.78496 0.50000 1.00000
O7 O 0.03392 0.28496 0.00000 1.00000
O8 O 0.96608 0.71504 0.00000 1.00000
O9 O 0.08396 0.65572 0.40175 1.00000
O10 O 0.91604 0.34428 0.40175 1.00000
O11 O 0.41604 0.15572 0.90175 1.00000
O12 O 0.58396 0.84428 0.90175 1.00000
O13 O 0.65572 0.91604 0.40175 1.00000
O14 O 0.34428 0.08396 0.40175 1.00000
O15 O 0.15572 0.58396 0.90175 1.00000
O16 O 0.84428 0.41604 0.90175 1.00000
O17 O 0.91604 0.34428 0.59825 1.00000
O18 O 0.08396 0.65572 0.59825 1.00000
O19 O 0.58396 0.84428 0.09825 1.00000
O20 O 0.41604 0.15572 0.09825 1.00000
O21 O 0.34428 0.08396 0.59825 1.00000
O22 O 0.65572 0.91604 0.59825 1.00000
O23 O 0.84428 0.41604 0.09825 1.00000
O24 O 0.15572 0.58396 0.09825 1.00000
