Nb(H2Ru)4
Alexandria ALEXAlex-ID: agm007341861 · 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
AB4C8_161_spg1
H8Ru3 NbH4Ru3 H2
2025-04-29 23:31:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007341861).
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 agm007341861
data_agm007341861
_cell_length_a 5.05630
_cell_length_b 5.73777
_cell_length_c 5.60642
_cell_angle_alpha 58.88373
_cell_angle_beta 53.87554
_cell_angle_gamma 72.31154
_cell_volume 112.47787
_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
Nb1 Nb 0.47412 0.70468 0.26032 1.00000
H1 H 0.19942 0.27473 0.28288 1.00000
H2 H 0.75835 0.59650 0.84477 1.00000
H3 H 0.22779 0.29596 0.71808 1.00000
H4 H 0.77846 0.15283 0.29262 1.00000
H5 H 0.71595 0.74138 0.43510 1.00000
H6 H 0.73641 0.10404 0.90285 1.00000
H7 H 0.46006 0.94427 0.85190 1.00000
H8 H 0.21404 0.81621 0.73289 1.00000
Ru1 Ru 0.02446 0.97125 0.03106 1.00000
Ru2 Ru 0.94160 0.97299 0.57010 1.00000
Ru3 Ru 0.01088 0.46567 0.02744 1.00000
Ru4 Ru 0.95845 0.45949 0.54999 1.00000
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