K2MnSO4F3
Alexandria ALEXAlex-ID: agm006233154 · 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
ABC2D3E4_2_spg60
K2MnSO4F3
2024-10-23 13:04:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233154).
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 agm006233154
data_agm006233154
_cell_length_a 11.00381
_cell_length_b 7.39716
_cell_length_c 8.60215
_cell_angle_alpha 87.61413
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 699.58158
_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 0.80719 0.18382 0.66585 1.00000
K2 K 0.80770 0.68749 0.33234 1.00000
K3 K 0.30719 0.81618 0.83415 1.00000
K4 K 0.19281 0.81618 0.33415 1.00000
K5 K 0.19230 0.31251 0.66766 1.00000
K6 K 0.30770 0.31251 0.16766 1.00000
K7 K 0.69230 0.68749 0.83234 1.00000
K8 K 0.69281 0.18382 0.16585 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Mn3 Mn 0.50000 0.50000 0.50000 1.00000
Mn4 Mn 0.00000 0.00000 0.00000 1.00000
S1 S 0.49962 0.74797 0.18852 1.00000
S2 S 0.99962 0.25203 0.31148 1.00000
S3 S 0.50038 0.25203 0.81148 1.00000
S4 S 0.00038 0.74797 0.68852 1.00000
O1 O 0.59970 0.82929 0.09671 1.00000
O2 O 0.09970 0.17071 0.40329 1.00000
O3 O 0.40030 0.17071 0.90329 1.00000
O4 O 0.90030 0.82929 0.59671 1.00000
O5 O 0.40795 0.65917 0.09404 1.00000
O6 O 0.90795 0.34083 0.40596 1.00000
O7 O 0.59205 0.34083 0.90596 1.00000
O8 O 0.09205 0.65917 0.59404 1.00000
O9 O 0.56013 0.60616 0.30014 1.00000
O10 O 0.06013 0.39384 0.19986 1.00000
O11 O 0.43987 0.39384 0.69986 1.00000
O12 O 0.93987 0.60616 0.80014 1.00000
O13 O 0.93863 0.11405 0.21491 1.00000
O14 O 0.56137 0.11405 0.71491 1.00000
O15 O 0.43863 0.88595 0.28509 1.00000
O16 O 0.06137 0.88595 0.78509 1.00000
F1 F 0.83688 0.97662 0.94587 1.00000
F2 F 0.33688 0.02338 0.55413 1.00000
F3 F 0.16312 0.02338 0.05413 1.00000
F4 F 0.66312 0.97662 0.44587 1.00000
F5 F 0.00050 0.23758 0.88921 1.00000
F6 F 0.50050 0.76242 0.61079 1.00000
F7 F 0.99950 0.76242 0.11079 1.00000
F8 F 0.49950 0.23758 0.38921 1.00000
F9 F 0.16324 0.52293 0.93843 1.00000
F10 F 0.83676 0.47707 0.06157 1.00000
F11 F 0.33676 0.52293 0.43843 1.00000
F12 F 0.66324 0.47707 0.56157 1.00000
