Mn2CuH16(C2N11)2
Alexandria ALEXAlex-ID: agm005284843 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D16E22_0_spg12
H9C6N11 MnN N2 H3N Cu
2024-10-04 15:45:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284843).
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 agm005284843
data_agm005284843
_cell_length_a 6.33604
_cell_length_b 9.28236
_cell_length_c 9.28236
_cell_angle_alpha 120.05537
_cell_angle_beta 91.04264
_cell_angle_gamma 91.04264
_cell_volume 472.20955
_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 0.50000 0.60979 0.39021 1.00000
Mn2 Mn 0.50000 0.39021 0.60979 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.08541 0.65206 0.10636 1.00000
H2 H 0.08541 0.10636 0.65206 1.00000
H3 H 0.91459 0.34794 0.89364 1.00000
H4 H 0.91459 0.89364 0.34794 1.00000
H5 H 0.24228 0.83765 0.18521 1.00000
H6 H 0.24228 0.18521 0.83765 1.00000
H7 H 0.75772 0.16235 0.81479 1.00000
H8 H 0.75772 0.81479 0.16235 1.00000
H9 H 0.97011 0.68537 0.88032 1.00000
H10 H 0.97011 0.88032 0.68537 1.00000
H11 H 0.02989 0.31463 0.11968 1.00000
H12 H 0.02989 0.11968 0.31463 1.00000
H13 H 0.22362 0.73098 0.90055 1.00000
H14 H 0.22362 0.90055 0.73098 1.00000
H15 H 0.77638 0.26902 0.09945 1.00000
H16 H 0.77638 0.09945 0.26902 1.00000
C1 C 0.09137 0.77728 0.12135 1.00000
C2 C 0.09137 0.12135 0.77728 1.00000
C3 C 0.90863 0.22272 0.87865 1.00000
C4 C 0.90863 0.87865 0.22272 1.00000
N1 N 0.64597 0.87467 0.87467 1.00000
N2 N 0.35403 0.12533 0.12533 1.00000
N3 N 0.45696 0.64847 0.64847 1.00000
N4 N 0.54304 0.35153 0.35153 1.00000
N5 N 0.55509 0.76287 0.76287 1.00000
N6 N 0.44491 0.23713 0.23713 1.00000
N7 N 0.43075 0.87129 0.47916 1.00000
N8 N 0.43075 0.47916 0.87129 1.00000
N9 N 0.56925 0.12871 0.52084 1.00000
N10 N 0.56925 0.52084 0.12871 1.00000
N11 N 0.50000 0.00000 0.50000 1.00000
N12 N 0.50000 0.50000 0.00000 1.00000
N13 N 0.84411 0.67787 0.45628 1.00000
N14 N 0.84411 0.45628 0.67787 1.00000
N15 N 0.15589 0.32213 0.54372 1.00000
N16 N 0.15589 0.54372 0.32213 1.00000
N17 N 0.00000 0.61041 0.38959 1.00000
N18 N 0.00000 0.38959 0.61041 1.00000
N19 N 0.08358 0.77149 0.95903 1.00000
N20 N 0.08358 0.95903 0.77149 1.00000
N21 N 0.91642 0.22851 0.04097 1.00000
N22 N 0.91642 0.04097 0.22851 1.00000
