NaNiH4Ru
Alexandria ALEXAlex-ID: agm007657649 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_845_spg12
Na2H7Ru Na3H7Ru NiH Ru
2024-03-21 05:37:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007657649).
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 agm007657649
data_agm007657649
_cell_length_a 4.71972
_cell_length_b 5.36086
_cell_length_c 6.10729
_cell_angle_alpha 66.66524
_cell_angle_beta 102.82158
_cell_angle_gamma 90.08141
_cell_volume 137.70126
_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
Na1 Na 0.74459 0.22395 0.00865 1.00000
Na2 Na 0.25541 0.77605 0.99135 1.00000
Ni1 Ni 0.75527 0.12034 0.51850 1.00000
Ni2 Ni 0.24473 0.87966 0.48150 1.00000
H1 H 0.45632 0.05482 0.66372 1.00000
H2 H 0.02200 0.71426 0.31578 1.00000
H3 H 0.54368 0.94518 0.33628 1.00000
H4 H 0.97800 0.28574 0.68422 1.00000
H5 H 0.52595 0.42655 0.33222 1.00000
H6 H 0.47405 0.57345 0.66778 1.00000
H7 H 0.94302 0.80117 0.64867 1.00000
H8 H 0.05698 0.19883 0.35133 1.00000
Ru1 Ru 0.74608 0.62509 0.48948 1.00000
Ru2 Ru 0.25392 0.37491 0.51052 1.00000
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