Pr2H5
Alexandria ALEXAlex-ID: agm005531301 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5_27_spg72
Pr4H9 PrH3
2023-05-29 16:05:51.165501
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005531301).
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 agm005531301
data_agm005531301
_cell_length_a 4.97459
_cell_length_b 5.79904
_cell_length_c 6.88860
_cell_angle_alpha 114.89241
_cell_angle_beta 111.16617
_cell_angle_gamma 90.00000
_cell_volume 165.36393
_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 0.37909 0.64067 0.75818 1.00000
Pr2 Pr 0.62091 0.35933 0.24182 1.00000
Pr3 Pr 0.87909 0.11751 0.75818 1.00000
Pr4 Pr 0.12091 0.88249 0.24182 1.00000
H1 H 0.08237 0.24353 0.16474 1.00000
H2 H 0.91763 0.75647 0.83526 1.00000
H3 H 0.58237 0.92121 0.16474 1.00000
H4 H 0.41763 0.07879 0.83526 1.00000
H5 H 0.49330 0.74330 0.48660 1.00000
H6 H 0.00670 0.25670 0.51340 1.00000
H7 H 0.50670 0.25670 0.51340 1.00000
H8 H 0.99330 0.74330 0.48660 1.00000
H9 H 0.75000 0.50000 0.00000 1.00000
H10 H 0.25000 0.50000 0.00000 1.00000
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