Nd3U2H9
Alexandria ALEXAlex-ID: agm006207233 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_427_spg166
UH3 U NdH2
2024-02-02 04:42:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006207233).
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 agm006207233
data_agm006207233
_cell_length_a 6.60615
_cell_length_b 4.86860
_cell_length_c 6.43425
_cell_angle_alpha 89.99990
_cell_angle_beta 67.56477
_cell_angle_gamma 111.62277
_cell_volume 175.42156
_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
U1 U 0.48844 0.74422 0.62206 1.00000
U2 U 0.51156 0.25578 0.37794 1.00000
Nd1 Nd 0.21618 0.60808 0.23618 1.00000
Nd2 Nd 0.00000 0.00000 0.00000 1.00000
Nd3 Nd 0.78382 0.39192 0.76382 1.00000
H1 H 0.81825 0.65401 0.38978 1.00000
H2 H 0.81826 0.16426 0.38978 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.18174 0.83574 0.61022 1.00000
H5 H 0.80479 0.90240 0.73408 1.00000
H6 H 0.19521 0.09760 0.26592 1.00000
H7 H 0.18175 0.34599 0.61022 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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