NpNb(H3Ru)2
Alexandria ALEXAlex-ID: agm007684470 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_224_spg148
NbH2 NbHRu3 NpH5Ru NpH3
2024-03-10 18:19:46.369570
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007684470).
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 agm007684470
data_agm007684470
_cell_length_a 4.51277
_cell_length_b 4.51279
_cell_length_c 5.93095
_cell_angle_alpha 67.70352
_cell_angle_beta 67.65562
_cell_angle_gamma 60.00024
_cell_volume 94.00786
_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
Np1 Np 0.50000 0.50000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
H1 H 0.95235 0.95207 0.68407 1.00000
H2 H 0.58876 0.04787 0.31587 1.00000
H3 H 0.04742 0.58951 0.31574 1.00000
H4 H 0.04765 0.04793 0.31593 1.00000
H5 H 0.41124 0.95213 0.68413 1.00000
H6 H 0.95258 0.41049 0.68426 1.00000
Ru1 Ru 0.70978 0.70961 0.87076 1.00000
Ru2 Ru 0.29022 0.29039 0.12924 1.00000
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