PrNd(H3Pd)2
Alexandria ALEXAlex-ID: agm007709495 · 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_120_spg15
Nd2HPd6 PrH3 NdH3 PrH4Pd
2024-05-14 00:41:07.890535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007709495).
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 agm007709495
data_agm007709495
_cell_length_a 6.26292
_cell_length_b 6.26292
_cell_length_c 6.49025
_cell_angle_alpha 77.96947
_cell_angle_beta 77.96947
_cell_angle_gamma 101.00957
_cell_volume 236.08984
_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
Pr1 Pr 0.41646 0.58354 0.75000 1.00000
Pr2 Pr 0.58354 0.41646 0.25000 1.00000
Nd1 Nd 0.83681 0.16319 0.75000 1.00000
Nd2 Nd 0.16319 0.83681 0.25000 1.00000
H1 H 0.43955 0.92499 0.87793 1.00000
H2 H 0.07501 0.56045 0.62207 1.00000
H3 H 0.56045 0.07501 0.12207 1.00000
H4 H 0.92499 0.43955 0.37793 1.00000
H5 H 0.15660 0.20036 0.97733 1.00000
H6 H 0.79964 0.84340 0.52267 1.00000
H7 H 0.84340 0.79964 0.02267 1.00000
H8 H 0.20036 0.15660 0.47733 1.00000
H9 H 0.56109 0.30770 0.61737 1.00000
H10 H 0.69230 0.43891 0.88263 1.00000
H11 H 0.43891 0.69230 0.38263 1.00000
H12 H 0.30770 0.56109 0.11737 1.00000
Pd1 Pd 0.05733 0.31956 0.18200 1.00000
Pd2 Pd 0.68044 0.94267 0.31800 1.00000
Pd3 Pd 0.94267 0.68044 0.81800 1.00000
Pd4 Pd 0.31956 0.05733 0.68200 1.00000
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