Nd3Ru
Alexandria ALEXAlex-ID: agm003296487 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1741_spg82
Nd5Ru2 Nd
2022-01-17 19:33:36.179578
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003296487).
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 agm003296487
data_agm003296487
_cell_length_a 6.37939
_cell_length_b 9.05220
_cell_length_c 9.05221
_cell_angle_alpha 82.86206
_cell_angle_beta 69.32933
_cell_angle_gamma 69.32948
_cell_volume 457.60558
_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 0.33384 0.00025 0.80804 1.00000
Nd2 Nd 0.14117 0.00029 0.19292 1.00000
Nd3 Nd 0.85878 0.80708 0.99979 1.00000
Nd4 Nd 0.66621 0.19196 0.99967 1.00000
Nd5 Nd 0.50000 0.35839 0.64157 1.00000
Nd6 Nd 0.49997 0.64213 0.35790 1.00000
Nd7 Nd 0.85825 0.64214 0.64170 1.00000
Nd8 Nd 0.14177 0.35833 0.35783 1.00000
Nd9 Nd 0.00156 0.99994 0.59557 1.00000
Nd10 Nd 0.59643 0.00003 0.40488 1.00000
Nd11 Nd 0.40354 0.59512 0.00003 1.00000
Nd12 Nd 0.99847 0.40443 1.00000 1.00000
Ru1 Ru 0.00010 0.29105 0.70883 1.00000
Ru2 Ru 0.99999 0.70848 0.29163 1.00000
Ru3 Ru 0.29161 0.70886 0.70860 1.00000
Ru4 Ru 0.70829 0.29151 0.29103 1.00000
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