SmNi2H7
Alexandria ALEXAlex-ID: agm006199799 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_523_spg12
Sm(NiH3)2 H2
2023-11-24 09:05:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199799).
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 agm006199799
data_agm006199799
_cell_length_a 4.69151
_cell_length_b 10.58442
_cell_length_c 3.32393
_cell_angle_alpha 71.75346
_cell_angle_beta 44.77786
_cell_angle_gamma 102.69311
_cell_volume 82.87952
_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
Ni1 Ni 0.91160 0.70826 0.87987 1.00000
Ni2 Ni 0.08840 0.29174 0.12014 1.00000
Sm1 Sm 0.00001 0.00000 0.99999 1.00000
H1 H 0.50001 0.50001 0.49999 1.00000
H2 H 0.43357 0.71913 0.34712 1.00000
H3 H 0.68770 0.09230 0.72149 1.00000
H4 H 0.31233 0.90772 0.27846 1.00000
H5 H 0.93340 0.71996 0.34665 1.00000
H6 H 0.06658 0.28003 0.65338 1.00000
H7 H 0.56641 0.28086 0.65291 1.00000
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