MnH8(N2Cl)2
Alexandria ALEXAlex-ID: agm005224723 · 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
AB2C4D8_11_spg12
Mn(NCl)2 MnN H7N2Cl N2
2023-05-06 21:52:42.132337
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005224723).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005224723
data_agm005224723
_cell_length_a 6.15525
_cell_length_b 6.15525
_cell_length_c 4.31550
_cell_angle_alpha 80.62481
_cell_angle_beta 80.62481
_cell_angle_gamma 84.90611
_cell_volume 158.83738
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.31881 0.99236 0.46999 1.00000
H2 H 0.99236 0.31881 0.46999 1.00000
H3 H 0.68119 0.00764 0.53001 1.00000
H4 H 0.00764 0.68119 0.53001 1.00000
H5 H 0.36154 0.75327 0.70193 1.00000
H6 H 0.75327 0.36154 0.70193 1.00000
H7 H 0.63846 0.24673 0.29807 1.00000
H8 H 0.24673 0.63846 0.29807 1.00000
N1 N 0.24244 0.85970 0.60713 1.00000
N2 N 0.85970 0.24244 0.60713 1.00000
N3 N 0.75756 0.14030 0.39287 1.00000
N4 N 0.14030 0.75756 0.39287 1.00000
Cl1 Cl 0.27891 0.27891 0.02188 1.00000
Cl2 Cl 0.72109 0.72109 0.97812 1.00000
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