PrH5Au
Alexandria ALEXAlex-ID: agm007357236 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_2118_spg2
H6Au PrH3 Pr14Au51
2024-02-08 01:04:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357236).
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 agm007357236
data_agm007357236
_cell_length_a 4.77759
_cell_length_b 4.27404
_cell_length_c 8.33673
_cell_angle_alpha 60.10821
_cell_angle_beta 88.17597
_cell_angle_gamma 88.49899
_cell_volume 147.50106
_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 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.00000 0.00000 0.50000 1.00000
H1 H 0.74946 0.47522 0.71476 1.00000
H2 H 0.50067 0.08124 0.62152 1.00000
H3 H 0.89606 0.34027 0.16174 1.00000
H4 H 0.03609 0.33936 0.66456 1.00000
H5 H 0.49171 0.21495 0.98103 1.00000
H6 H 0.50829 0.78505 0.01897 1.00000
H7 H 0.96391 0.66064 0.33544 1.00000
H8 H 0.10394 0.65973 0.83826 1.00000
H9 H 0.49933 0.91876 0.37848 1.00000
H10 H 0.25054 0.52478 0.28524 1.00000
Au1 Au 0.48434 0.65076 0.79373 1.00000
Au2 Au 0.51566 0.34924 0.20627 1.00000
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