Pr2H5Rh2
Alexandria ALEXAlex-ID: agm003314031 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_23_spg74
PrH3Rh PrRh2 Pr2H6Rh
2022-01-19 22:38:42.615336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003314031).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003314031
data_agm003314031
_cell_length_a 5.27002
_cell_length_b 5.28400
_cell_length_c 8.38752
_cell_angle_alpha 108.45121
_cell_angle_beta 108.40754
_cell_angle_gamma 90.00421
_cell_volume 208.92086
_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 0.12985 0.63893 0.25860 1.00000
Pr2 Pr 0.87015 0.38022 0.74140 1.00000
Pr3 Pr 0.62847 0.13867 0.25839 1.00000
Pr4 Pr 0.37154 0.88048 0.74161 1.00000
H1 H 0.25168 0.76107 0.00338 1.00000
H2 H 0.74830 0.75768 0.99659 1.00000
H3 H 0.25170 0.26114 0.00341 1.00000
H4 H 0.74832 0.25775 0.99662 1.00000
H5 H 0.13605 0.13648 0.25393 1.00000
H6 H 0.86395 0.88270 0.74607 1.00000
H7 H 0.61768 0.63644 0.25384 1.00000
H8 H 0.38232 0.38274 0.74616 1.00000
H9 H 0.99993 0.50974 0.50000 1.00000
H10 H 0.00007 0.00975 0.50000 1.00000
Rh1 Rh 1.00000 0.00939 1.00000 1.00000
Rh2 Rh 0.50000 0.50939 1.00000 1.00000
Rh3 Rh 0.26510 0.25975 0.50011 1.00000
Rh4 Rh 0.73490 0.75970 0.49989 1.00000
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