PmNd(H3Ru)2
Alexandria ALEXAlex-ID: agm007709686 · 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
ABC2D6_567_spg15
Pm3NdH8 NdH5Ru Ru
2024-03-05 19:02:06.840327
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709686).
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 agm007709686
data_agm007709686
_cell_length_a 6.21269
_cell_length_b 6.21269
_cell_length_c 5.97268
_cell_angle_alpha 80.07758
_cell_angle_beta 80.07758
_cell_angle_gamma 99.97484
_cell_volume 218.74008
_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
Pm1 Pm 0.84945 0.15055 0.25000 1.00000
Pm2 Pm 0.15055 0.84945 0.75000 1.00000
Nd1 Nd 0.39563 0.60437 0.25000 1.00000
Nd2 Nd 0.60437 0.39563 0.75000 1.00000
H1 H 0.43927 0.94726 0.38168 1.00000
H2 H 0.05274 0.56073 0.11832 1.00000
H3 H 0.56073 0.05274 0.61832 1.00000
H4 H 0.94726 0.43927 0.88168 1.00000
H5 H 0.18668 0.19297 0.43115 1.00000
H6 H 0.80703 0.81332 0.06885 1.00000
H7 H 0.81332 0.80703 0.56885 1.00000
H8 H 0.19297 0.18668 0.93115 1.00000
H9 H 0.54377 0.29731 0.14658 1.00000
H10 H 0.70269 0.45623 0.35342 1.00000
H11 H 0.45623 0.70269 0.85342 1.00000
H12 H 0.29731 0.54377 0.64658 1.00000
Ru1 Ru 0.07956 0.32368 0.68389 1.00000
Ru2 Ru 0.67632 0.92044 0.81611 1.00000
Ru3 Ru 0.92044 0.67632 0.31611 1.00000
Ru4 Ru 0.32368 0.07956 0.18389 1.00000
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