PrH3Ru
Alexandria ALEXAlex-ID: agm005770013 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7894_spg58
PrH5Ru PrH2 Ru
2023-07-04 03:36:24.546730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770013).
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 agm005770013
data_agm005770013
_cell_length_a 5.28260
_cell_length_b 5.78533
_cell_length_c 8.89733
_cell_angle_alpha 90.00000
_cell_angle_beta 90.36021
_cell_angle_gamma 90.00000
_cell_volume 271.91062
_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 0.00077 0.63099 0.28289 1.00000
Pr2 Pr 0.49923 0.13099 0.21711 1.00000
Pr3 Pr 0.99923 0.36901 0.71711 1.00000
Pr4 Pr 0.50077 0.86901 0.78289 1.00000
H1 H 0.25402 0.68222 0.57522 1.00000
H2 H 0.24598 0.18222 0.92478 1.00000
H3 H 0.74598 0.31778 0.42478 1.00000
H4 H 0.75402 0.81778 0.07522 1.00000
H5 H 0.00036 0.82255 0.78145 1.00000
H6 H 0.49964 0.32255 0.71855 1.00000
H7 H 0.99964 0.17745 0.21855 1.00000
H8 H 0.50036 0.67745 0.28145 1.00000
H9 H 0.74222 0.68372 0.57436 1.00000
H10 H 0.75778 0.18372 0.92564 1.00000
H11 H 0.25778 0.31628 0.42564 1.00000
H12 H 0.24222 0.81628 0.07436 1.00000
Ru1 Ru 0.49888 0.64743 0.09018 1.00000
Ru2 Ru 0.00112 0.14743 0.40982 1.00000
Ru3 Ru 0.50112 0.35257 0.90982 1.00000
Ru4 Ru 0.99888 0.85257 0.59018 1.00000
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