MnNi2H7
Alexandria ALEXAlex-ID: agm006200722 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_513_spg1
MnNi4H5 NiH4 MnH2
2023-11-21 10:01:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200722).
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
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# CIF generated by HEAS from Alexandria entry agm006200722
data_agm006200722
_cell_length_a 4.42940
_cell_length_b 5.23199
_cell_length_c 6.20586
_cell_angle_alpha 147.69877
_cell_angle_beta 52.52364
_cell_angle_gamma 119.84311
_cell_volume 60.94320
_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
H1 H 0.17555 0.84183 0.42121 1.00000
H2 H 0.71732 0.93472 0.65334 1.00000
H3 H 0.47368 0.47432 0.77417 1.00000
H4 H 0.02669 0.12684 0.06914 1.00000
H5 H 0.58592 0.76854 0.34919 1.00000
H6 H 0.45998 0.26095 0.26935 1.00000
H7 H 0.93414 0.52259 0.84073 1.00000
Mn1 Mn 0.92931 0.40310 0.04323 1.00000
Ni1 Ni 0.33457 0.79173 0.83593 1.00000
Ni2 Ni 0.59523 0.93277 0.21186 1.00000
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