Pu3NiH3
Alexandria ALEXAlex-ID: agm006409342 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_284_spg148
Pu2H5 PuNi2 Pu
2024-02-27 12:43:53.719900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409342).
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 agm006409342
data_agm006409342
_cell_length_a 7.55801
_cell_length_b 7.55801
_cell_length_c 7.55801
_cell_angle_alpha 49.90084
_cell_angle_beta 49.90084
_cell_angle_gamma 49.90084
_cell_volume 232.42611
_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 0.91319 0.58951 0.23410 1.00000
Pu2 Pu 0.58951 0.23410 0.91319 1.00000
Pu3 Pu 0.23410 0.91319 0.58951 1.00000
Pu4 Pu 0.76590 0.08681 0.41049 1.00000
Pu5 Pu 0.41049 0.76590 0.08681 1.00000
Pu6 Pu 0.08681 0.41049 0.76590 1.00000
Ni1 Ni 0.33378 0.33378 0.33378 1.00000
Ni2 Ni 0.66622 0.66622 0.66622 1.00000
H1 H 0.13164 0.78351 0.47446 1.00000
H2 H 0.47446 0.13164 0.78351 1.00000
H3 H 0.78351 0.47446 0.13164 1.00000
H4 H 0.21649 0.52554 0.86836 1.00000
H5 H 0.52554 0.86836 0.21649 1.00000
H6 H 0.86836 0.21649 0.52554 1.00000
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