MnH11C5NO6
Alexandria ALEXAlex-ID: agm005235334 · 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
ABC5D6E11_1_spg9
H6C(NO)2 Mn(HO)2 H2O C
2023-05-30 04:18:36.841916
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235334).
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 agm005235334
data_agm005235334
_cell_length_a 8.40758
_cell_length_b 8.40758
_cell_length_c 9.03495
_cell_angle_alpha 64.49307
_cell_angle_beta 64.49307
_cell_angle_gamma 60.51757
_cell_volume 481.93805
_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
Mn1 Mn 0.82461 0.31800 0.60737 1.00000
Mn2 Mn 0.31800 0.82461 0.10737 1.00000
H1 H 0.70139 0.17466 0.35882 1.00000
H2 H 0.17466 0.70139 0.85882 1.00000
H3 H 0.82677 0.95375 0.32220 1.00000
H4 H 0.95375 0.82677 0.82220 1.00000
H5 H 0.17126 0.47748 0.35138 1.00000
H6 H 0.47748 0.17126 0.85138 1.00000
H7 H 0.64613 0.55805 0.87722 1.00000
H8 H 0.55805 0.64613 0.37722 1.00000
H9 H 0.17473 0.02989 0.76519 1.00000
H10 H 0.02989 0.17473 0.26519 1.00000
H11 H 0.61073 0.93967 0.60625 1.00000
H12 H 0.93967 0.61073 0.10625 1.00000
H13 H 0.41724 0.10874 0.51376 1.00000
H14 H 0.10874 0.41724 0.01376 1.00000
H15 H 0.54419 0.87713 0.48161 1.00000
H16 H 0.87713 0.54419 0.98161 1.00000
H17 H 0.73838 0.18171 0.07317 1.00000
H18 H 0.18171 0.73838 0.57317 1.00000
H19 H 0.60941 0.02555 0.17203 1.00000
H20 H 0.02555 0.60941 0.67203 1.00000
H21 H 0.49545 0.26109 0.19657 1.00000
H22 H 0.26109 0.49545 0.69657 1.00000
C1 C 0.03630 0.60443 0.35682 1.00000
C2 C 0.60443 0.03630 0.85682 1.00000
C3 C 0.52044 0.57524 0.85113 1.00000
C4 C 0.57524 0.52044 0.35113 1.00000
C5 C 0.08835 0.13268 0.84322 1.00000
C6 C 0.13268 0.08835 0.34322 1.00000
C7 C 0.55660 0.99251 0.49656 1.00000
C8 C 0.99251 0.55660 0.99656 1.00000
C9 C 0.62966 0.13810 0.18402 1.00000
C10 C 0.13810 0.62966 0.68402 1.00000
N1 N 0.69150 0.06448 0.34024 1.00000
N2 N 0.06448 0.69150 0.84024 1.00000
O1 O 0.88123 0.58058 0.44243 1.00000
O2 O 0.58058 0.88123 0.94243 1.00000
O3 O 0.68047 0.35720 0.42545 1.00000
O4 O 0.35720 0.68047 0.92545 1.00000
O5 O 0.04973 0.76670 0.27446 1.00000
O6 O 0.76670 0.04973 0.77446 1.00000
O7 O 0.09397 0.13137 0.47660 1.00000
O8 O 0.13137 0.09397 0.97660 1.00000
O9 O 0.95368 0.28016 0.79191 1.00000
O10 O 0.28016 0.95368 0.29191 1.00000
O11 O 0.54650 0.49054 0.75138 1.00000
O12 O 0.49054 0.54650 0.25138 1.00000
