NdH3Rh
Alexandria ALEXAlex-ID: agm007709504 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4884_spg15
NdH3Rh
2024-04-22 05:06:56.781488
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709504).
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 agm007709504
data_agm007709504
_cell_length_a 6.15353
_cell_length_b 6.15353
_cell_length_c 6.54026
_cell_angle_alpha 77.42532
_cell_angle_beta 77.42532
_cell_angle_gamma 102.15517
_cell_volume 227.10023
_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 0.84552 0.15448 0.25000 1.00000
Nd2 Nd 0.15448 0.84552 0.75000 1.00000
Nd3 Nd 0.40387 0.59613 0.25000 1.00000
Nd4 Nd 0.59613 0.40387 0.75000 1.00000
H1 H 0.42738 0.92871 0.38837 1.00000
H2 H 0.07129 0.57262 0.11163 1.00000
H3 H 0.57262 0.07129 0.61163 1.00000
H4 H 0.92871 0.42738 0.88837 1.00000
H5 H 0.16536 0.20404 0.48385 1.00000
H6 H 0.79596 0.83464 0.01615 1.00000
H7 H 0.83464 0.79596 0.51615 1.00000
H8 H 0.20404 0.16536 0.98385 1.00000
H9 H 0.54829 0.30626 0.12670 1.00000
H10 H 0.69374 0.45171 0.37330 1.00000
H11 H 0.45171 0.69374 0.87330 1.00000
H12 H 0.30626 0.54829 0.62670 1.00000
Rh1 Rh 0.06615 0.31916 0.69054 1.00000
Rh2 Rh 0.68084 0.93385 0.80946 1.00000
Rh3 Rh 0.93385 0.68084 0.30946 1.00000
Rh4 Rh 0.31916 0.06615 0.19054 1.00000
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