KHSO4
Alexandria ALEXAlex-ID: agm007654866 · 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
KHSO4
2024-12-28 02:30:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654866).
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 agm007654866
data_agm007654866
_cell_length_a 7.64398
_cell_length_b 6.18564
_cell_length_c 10.75700
_cell_angle_alpha 90.00000
_cell_angle_beta 123.77359
_cell_angle_gamma 90.00000
_cell_volume 422.78727
_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 0.70721 0.16687 0.36325 1.00000
K2 K 0.29279 0.66687 0.13675 1.00000
K3 K 0.29279 0.83313 0.63675 1.00000
K4 K 0.70721 0.33313 0.86325 1.00000
H1 H 0.94653 0.04247 0.19284 1.00000
H2 H 0.05347 0.54247 0.30716 1.00000
H3 H 0.05347 0.95753 0.80716 1.00000
H4 H 0.94653 0.45753 0.69284 1.00000
S1 S 0.74558 0.76682 0.08459 1.00000
S2 S 0.25442 0.26682 0.41541 1.00000
S3 S 0.25442 0.23318 0.91541 1.00000
S4 S 0.74558 0.73318 0.58459 1.00000
O1 O 0.68184 0.78724 0.18926 1.00000
O2 O 0.31816 0.28724 0.31074 1.00000
O3 O 0.31816 0.21276 0.81074 1.00000
O4 O 0.68184 0.71276 0.68926 1.00000
O5 O 0.57662 0.72939 0.92927 1.00000
O6 O 0.42338 0.22939 0.57073 1.00000
O7 O 0.42338 0.27061 0.07073 1.00000
O8 O 0.57662 0.77061 0.42927 1.00000
O9 O 0.91731 0.60368 0.13644 1.00000
O10 O 0.08269 0.10368 0.36356 1.00000
O11 O 0.08269 0.39632 0.86356 1.00000
O12 O 0.91731 0.89632 0.63644 1.00000
O13 O 0.84672 0.99271 0.08386 1.00000
O14 O 0.15328 0.49271 0.41614 1.00000
O15 O 0.15328 0.00729 0.91614 1.00000
O16 O 0.84672 0.50729 0.58386 1.00000
