Nd(MnH3)2
Alexandria ALEXAlex-ID: agm097516614 · 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
AB2C6_105_spg2
MnH2 Mn4H3 NdMnH5
2025-04-06 23:49:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097516614).
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 agm097516614
data_agm097516614
_cell_length_a 3.56603
_cell_length_b 3.47293
_cell_length_c 6.71704
_cell_angle_alpha 103.77773
_cell_angle_beta 93.52384
_cell_angle_gamma 90.28284
_cell_volume 80.62497
_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
Nd1 Nd 0.37249 0.47587 0.30051 1.00000
Mn1 Mn 0.85130 0.75331 0.90736 1.00000
Mn2 Mn 0.90850 0.10706 0.58735 1.00000
H1 H 0.35855 0.84455 0.03759 1.00000
H2 H 0.40597 0.09676 0.56533 1.00000
H3 H 0.83809 0.39521 0.08453 1.00000
H4 H 0.89545 0.61681 0.60842 1.00000
H5 H 0.87397 0.99252 0.32666 1.00000
H6 H 0.99569 0.21791 0.83225 1.00000
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