K2MnH8(SO6)2
Alexandria ALEXAlex-ID: agm005259787 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8E12_2_spg5
K2Mn2(SO4)3 H2O K2SO4
2022-12-16 05:41:34.239330
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259787).
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 agm005259787
data_agm005259787
_cell_length_a 7.78217
_cell_length_b 7.74922
_cell_length_c 10.06179
_cell_angle_alpha 86.57978
_cell_angle_beta 85.19279
_cell_angle_gamma 77.24405
_cell_volume 589.19740
_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 0.08686 0.57783 0.26166 1.00000
K2 K 0.55783 0.10159 0.23332 1.00000
K3 K 0.91433 0.41966 0.73636 1.00000
K4 K 0.44298 0.89579 0.76476 1.00000
Mn1 Mn 0.00063 0.99858 0.99929 1.00000
Mn2 Mn 0.50065 0.49851 0.49917 1.00000
H1 H 0.89948 0.96280 0.72522 1.00000
H2 H 0.10167 0.03426 0.27336 1.00000
H3 H 0.93016 0.95397 0.28333 1.00000
H4 H 0.07082 0.04336 0.71506 1.00000
H5 H 0.17681 0.66974 0.60951 1.00000
H6 H 0.66653 0.17654 0.61406 1.00000
H7 H 0.82432 0.32771 0.38844 1.00000
H8 H 0.33480 0.82044 0.38428 1.00000
H9 H 0.27281 0.55772 0.72977 1.00000
H10 H 0.55257 0.28234 0.73237 1.00000
H11 H 0.72816 0.43968 0.26828 1.00000
H12 H 0.44873 0.71477 0.26592 1.00000
H13 H 0.22434 0.65292 0.95543 1.00000
H14 H 0.66204 0.23922 0.96164 1.00000
H15 H 0.77674 0.34440 0.04263 1.00000
H16 H 0.33918 0.75784 0.03655 1.00000
S1 S 0.79347 0.79449 0.52494 1.00000
S2 S 0.20753 0.20305 0.47326 1.00000
S3 S 0.29483 0.29964 0.95118 1.00000
S4 S 0.70625 0.69782 0.04696 1.00000
O1 O 0.21119 0.46842 0.87740 1.00000
O2 O 0.47647 0.22915 0.88547 1.00000
O3 O 0.78998 0.52893 0.12057 1.00000
O4 O 0.52460 0.76809 0.11272 1.00000
O5 O 0.30825 0.33466 0.09160 1.00000
O6 O 0.69289 0.66309 0.90646 1.00000
O7 O 0.98744 0.99570 0.77972 1.00000
O8 O 0.01388 0.00125 0.21873 1.00000
O9 O 0.81415 0.83125 0.06052 1.00000
O10 O 0.18682 0.16625 0.93784 1.00000
O11 O 0.22686 0.76871 0.99270 1.00000
O12 O 0.77432 0.22850 0.00551 1.00000
O13 O 0.33541 0.31925 0.43331 1.00000
O14 O 0.66578 0.67807 0.56482 1.00000
O15 O 0.29488 0.62796 0.64588 1.00000
O16 O 0.62164 0.29887 0.64562 1.00000
O17 O 0.70620 0.36940 0.35216 1.00000
O18 O 0.37968 0.69816 0.35267 1.00000
O19 O 0.97572 0.69399 0.54580 1.00000
O20 O 0.74705 0.95041 0.61335 1.00000
O21 O 0.02540 0.30369 0.45210 1.00000
O22 O 0.25395 0.04687 0.38511 1.00000
O23 O 0.77963 0.85494 0.38242 1.00000
O24 O 0.22102 0.14299 0.61588 1.00000
