Dy2(PH3)3
Alexandria ALEXAlex-ID: agm006201725 · 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
A2B3C9_1571_spg1
PH4 DyH3 DyP
2024-02-22 02:37:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201725).
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 agm006201725
data_agm006201725
_cell_length_a 5.27104
_cell_length_b 5.54110
_cell_length_c 7.47426
_cell_angle_alpha 105.36210
_cell_angle_beta 94.67815
_cell_angle_gamma 90.60394
_cell_volume 209.68508
_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
Dy1 Dy 0.85553 0.19977 0.50989 1.00000
Dy2 Dy 0.35708 0.78833 0.53851 1.00000
P1 P 0.84125 0.63847 0.42227 1.00000
P2 P 0.92854 0.09492 0.12616 1.00000
P3 P 0.37560 0.31022 0.69809 1.00000
H1 H 0.81877 0.64978 0.23361 1.00000
H2 H 0.16647 0.19758 0.10055 1.00000
H3 H 0.41477 0.93412 0.86373 1.00000
H4 H 0.41551 0.79095 0.85567 1.00000
H5 H 0.78575 0.17755 0.98290 1.00000
H6 H 0.96395 0.84726 0.01418 1.00000
H7 H 0.39972 0.39280 0.89807 1.00000
H8 H 0.15465 0.98930 0.37960 1.00000
H9 H 0.52243 0.98895 0.37679 1.00000
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