YPu2HfAs4
Alexandria ALEXAlex-ID: agm040499896 · 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
ABC2D4_877_spg5
YPuAs2 PuHfAs2
2025-03-14 09:59:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040499896).
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 agm040499896
data_agm040499896
_cell_length_a 8.10075
_cell_length_b 8.10075
_cell_length_c 8.10075
_cell_angle_alpha 120.20768
_cell_angle_beta 119.73484
_cell_angle_gamma 90.05027
_cell_volume 376.04545
_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
Y1 Y 0.00000 0.50000 0.50000 1.00000
Y2 Y 0.50000 0.50000 0.00000 1.00000
Pu1 Pu 0.50000 0.00000 0.50000 1.00000
Pu2 Pu 0.00000 0.00000 0.00000 1.00000
Pu3 Pu 0.50000 0.00000 0.00000 1.00000
Pu4 Pu 0.50000 0.50000 0.50000 1.00000
Hf1 Hf 0.00000 0.50000 0.00000 1.00000
Hf2 Hf 0.00000 0.00000 0.50000 1.00000
As1 As 0.24259 0.24128 0.49869 1.00000
As2 As 0.24259 0.74390 0.00131 1.00000
As3 As 0.75741 0.25610 0.99869 1.00000
As4 As 0.75741 0.75872 0.50131 1.00000
As5 As 0.76308 0.24941 0.51367 1.00000
As6 As 0.23574 0.24941 0.98633 1.00000
As7 As 0.76426 0.75059 0.01367 1.00000
As8 As 0.23692 0.75059 0.48633 1.00000
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