Pr2NiH7
Alexandria ALEXAlex-ID: agm006200846 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_484_spg166
PrH3 PrNiH4
2023-11-24 20:07:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200846).
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 agm006200846
data_agm006200846
_cell_length_a 4.86665
_cell_length_b 4.86709
_cell_length_c 7.47510
_cell_angle_alpha 108.89483
_cell_angle_beta 71.05485
_cell_angle_gamma 119.99497
_cell_volume 142.19042
_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 0.36448 0.96495 0.82303 1.00000
Pr2 Pr 0.58204 0.74658 0.17053 1.00000
H1 H 0.09715 0.73076 0.12433 1.00000
H2 H 0.84940 0.98086 0.86928 1.00000
H3 H 0.34841 0.47989 0.86928 1.00000
H4 H 0.09697 0.23177 0.12451 1.00000
H5 H 0.47322 0.85541 0.49677 1.00000
H6 H 0.59797 0.23162 0.12440 1.00000
H7 H 0.84952 0.47979 0.86915 1.00000
Ni1 Ni 0.97324 0.35577 0.99689 1.00000
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