Pr(H2Au)4
Alexandria ALEXAlex-ID: agm006508697 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1021_spg1
H6Au PrH3 Pr14Au51
2025-05-27 08:49:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006508697).
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 agm006508697
data_agm006508697
_cell_length_a 5.18665
_cell_length_b 6.55990
_cell_length_c 6.28203
_cell_angle_alpha 122.80626
_cell_angle_beta 87.72718
_cell_angle_gamma 88.28966
_cell_volume 179.17225
_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 0.49200 0.63781 0.99051 1.00000
H1 H 0.31185 0.41919 0.56371 1.00000
H2 H 0.68792 0.46380 0.21621 1.00000
H3 H 0.25140 0.02562 0.16895 1.00000
H4 H 0.75085 0.24284 0.64685 1.00000
H5 H 0.28148 0.27573 0.90288 1.00000
H6 H 0.98204 0.66140 0.03798 1.00000
H7 H 0.70165 0.88807 0.87129 1.00000
H8 H 0.25772 0.86261 0.43920 1.00000
Au1 Au 0.97776 0.93922 0.01951 1.00000
Au2 Au 0.30974 0.64036 0.51343 1.00000
Au3 Au 0.51374 0.05962 0.57260 1.00000
Au4 Au 0.98185 0.38373 0.05688 1.00000
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