Nd2H5Ru2
Alexandria ALEXAlex-ID: agm006409963 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1_spg46
NdH5Ru NdH2 Ru
2024-02-28 03:55:44.075107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409963).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006409963
data_agm006409963
_cell_length_a 8.31600
_cell_length_b 8.31600
_cell_length_c 8.31600
_cell_angle_alpha 143.48033
_cell_angle_beta 143.51804
_cell_angle_gamma 52.57685
_cell_volume 202.27951
_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
Nd1 Nd 0.13008 0.61945 0.49157 1.00000
Nd2 Nd 0.86992 0.36149 0.48937 1.00000
Nd3 Nd 0.62788 0.11945 0.48937 1.00000
Nd4 Nd 0.37212 0.86149 0.49157 1.00000
H1 H 0.25085 0.24120 0.49044 1.00000
H2 H 0.74915 0.23959 0.99035 1.00000
H3 H 0.25076 0.74120 0.99035 1.00000
H4 H 0.74924 0.73959 0.49044 1.00000
H5 H 0.13359 0.11532 0.99906 1.00000
H6 H 0.86641 0.86547 0.98173 1.00000
H7 H 0.61626 0.61532 0.98173 1.00000
H8 H 0.38374 0.36547 0.99906 1.00000
H9 H 0.00003 0.99054 0.49057 1.00000
H10 H 0.99997 0.49054 0.99051 1.00000
Ru1 Ru 0.00000 0.99042 0.99042 1.00000
Ru2 Ru 0.50000 0.49042 0.99042 1.00000
Ru3 Ru 0.26646 0.24050 0.00696 1.00000
Ru4 Ru 0.73354 0.74050 0.97403 1.00000
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