PuCu2H8Au3
Alexandria ALEXAlex-ID: agm006809353 · 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
AB2C3D8_531_spg1
Cu2Au5 CuH4 CuAu6 PuH3
2025-05-27 07:27:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006809353).
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 agm006809353
data_agm006809353
_cell_length_a 4.91157
_cell_length_b 5.53038
_cell_length_c 6.27164
_cell_angle_alpha 76.32552
_cell_angle_beta 79.86576
_cell_angle_gamma 69.46476
_cell_volume 154.19638
_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
Pu1 Pu 0.76112 0.04002 0.09825 1.00000
Cu1 Cu 0.33116 0.03713 0.81704 1.00000
Cu2 Cu 0.55452 0.33880 0.49843 1.00000
H1 H 0.65568 0.78464 0.87846 1.00000
H2 H 0.41912 0.38246 0.25547 1.00000
H3 H 0.97044 0.26356 0.80008 1.00000
H4 H 0.13538 0.82566 0.83550 1.00000
H5 H 0.29124 0.97800 0.10493 1.00000
H6 H 0.53535 0.23869 0.77009 1.00000
H7 H 0.85463 0.08819 0.43842 1.00000
H8 H 0.66095 0.64605 0.40178 1.00000
Au1 Au 0.01640 0.55324 0.83943 1.00000
Au2 Au 0.04045 0.46064 0.33027 1.00000
Au3 Au 0.25158 0.87024 0.43917 1.00000
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