Ni3H9Ru4
Alexandria ALEXAlex-ID: agm006371237 · 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
A3B4C9_48_spg1
Ni3H4 NiH4 Ru
2024-02-25 06:23:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006371237).
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 agm006371237
data_agm006371237
_cell_length_a 3.76798
_cell_length_b 4.62395
_cell_length_c 7.64160
_cell_angle_alpha 84.96744
_cell_angle_beta 104.50471
_cell_angle_gamma 113.87121
_cell_volume 117.85550
_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 0.91125 0.02217 0.82970 1.00000
Ni2 Ni 0.17850 0.79996 0.59075 1.00000
Ni3 Ni 0.54826 0.41472 0.71604 1.00000
H1 H 0.23519 0.31658 0.13911 1.00000
H2 H 0.75706 0.93658 0.02722 1.00000
H3 H 0.27124 0.85000 0.14667 1.00000
H4 H 0.35601 0.23180 0.49267 1.00000
H5 H 0.83739 0.98417 0.30580 1.00000
H6 H 0.91656 0.55315 0.33887 1.00000
H7 H 0.04926 0.40681 0.72683 1.00000
H8 H 0.32115 0.96344 0.80311 1.00000
H9 H 0.72591 0.53510 0.94564 1.00000
Ru1 Ru 0.44876 0.60615 0.33762 1.00000
Ru2 Ru 0.82735 0.19626 0.49474 1.00000
Ru3 Ru 0.66767 0.22928 0.12943 1.00000
Ru4 Ru 0.27465 0.62763 0.95442 1.00000
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