NaPu(BeH4)2
Alexandria ALEXAlex-ID: agm007386074 · 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
ABC2D8_4_spg155
NaBeH3 PuH3 BeH2
2024-09-26 07:30:06.103104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007386074).
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 agm007386074
data_agm007386074
_cell_length_a 6.90024
_cell_length_b 6.90024
_cell_length_c 6.90024
_cell_angle_alpha 37.18914
_cell_angle_beta 37.18914
_cell_angle_gamma 37.18914
_cell_volume 107.59052
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.50000 0.50000 0.50000 1.00000
Be1 Be 0.75886 0.75886 0.75886 1.00000
Be2 Be 0.24114 0.24114 0.24114 1.00000
H1 H 0.83653 0.83653 0.83653 1.00000
H2 H 0.08676 0.52055 0.60353 1.00000
H3 H 0.16347 0.16347 0.16347 1.00000
H4 H 0.60353 0.08676 0.52055 1.00000
H5 H 0.39647 0.91324 0.47945 1.00000
H6 H 0.52055 0.60353 0.08676 1.00000
H7 H 0.47945 0.39647 0.91324 1.00000
H8 H 0.91324 0.47945 0.39647 1.00000
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