KBS4(BrO3)4
Alexandria ALEXAlex-ID: agm010700652 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D4E12_5_spg9
KB(SO4)2 SO2 Br
2025-03-13 02:54:59.570535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010700652).
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 agm010700652
data_agm010700652
_cell_length_a 8.44857
_cell_length_b 11.05523
_cell_length_c 11.30915
_cell_angle_alpha 83.52957
_cell_angle_beta 111.82170
_cell_angle_gamma 107.64026
_cell_volume 934.48678
_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 0.64943 0.40315 0.15873 1.00000
K2 K 0.49111 0.90308 0.84133 1.00000
B1 B 0.88174 0.49359 0.75608 1.00000
B2 B 0.12417 0.99358 0.24408 1.00000
S1 S 0.39243 0.95135 0.45981 1.00000
S2 S 0.81577 0.79812 0.17866 1.00000
S3 S 0.93494 0.45130 0.54016 1.00000
S4 S 0.73118 0.68855 0.70475 1.00000
S5 S 0.26724 0.05796 0.05477 1.00000
S6 S 0.02463 0.18872 0.29496 1.00000
S7 S 0.63832 0.29802 0.82131 1.00000
S8 S 0.21290 0.55824 0.94572 1.00000
Br1 Br 0.28733 0.33788 0.34878 1.00000
Br2 Br 0.64606 0.80957 0.28373 1.00000
Br3 Br 0.36431 0.30996 0.71588 1.00000
Br4 Br 0.14013 0.61531 0.09672 1.00000
Br5 Br 0.65726 0.09020 0.50045 1.00000
Br6 Br 0.15740 0.59101 0.49798 1.00000
Br7 Br 0.04475 0.11535 0.90347 1.00000
Br8 Br 0.94031 0.83771 0.65098 1.00000
O1 O 0.26448 0.67101 0.87574 1.00000
O2 O 0.73639 0.37262 0.73095 1.00000
O3 O 0.33547 0.48464 0.00662 1.00000
O4 O 0.03558 0.46556 0.86242 1.00000
O5 O 0.76187 0.86351 0.05933 1.00000
O6 O 0.91730 0.53132 0.63740 1.00000
O7 O 0.63435 0.16701 0.82089 1.00000
O8 O 0.01060 0.12504 0.40983 1.00000
O9 O 0.04237 0.09964 0.20494 1.00000
O10 O 0.77988 0.43479 0.42548 1.00000
O11 O 0.35300 0.93562 0.57506 1.00000
O12 O 0.38785 0.84135 0.39996 1.00000
O13 O 0.17239 0.96537 0.13793 1.00000
O14 O 0.27766 0.03134 0.36290 1.00000
O15 O 0.67936 0.75094 0.78318 1.00000
O16 O 0.83851 0.59956 0.79502 1.00000
O17 O 0.81242 0.66716 0.17900 1.00000
O18 O 0.38858 0.17066 0.12480 1.00000
O19 O 0.32920 0.98417 0.99407 1.00000
O20 O 0.00355 0.87278 0.26927 1.00000
O21 O 0.70296 0.36330 0.94068 1.00000
O22 O 0.89485 0.25107 0.21627 1.00000
O23 O 0.60306 0.62471 0.58990 1.00000
O24 O 0.99131 0.34178 0.59999 1.00000
