Rb2PuH4(BrO)4
Alexandria ALEXAlex-ID: agm006302151 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D4E4_7_spg2
RbBr3 PuO2 RbBr H2O
2025-02-07 05:59:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006302151).
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 agm006302151
data_agm006302151
_cell_length_a 7.11997
_cell_length_b 7.26262
_cell_length_c 7.82941
_cell_angle_alpha 92.80121
_cell_angle_beta 98.65712
_cell_angle_gamma 118.88705
_cell_volume 346.96817
_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
Rb1 Rb 0.07999 0.22944 0.24815 1.00000
Rb2 Rb 0.92001 0.77056 0.75185 1.00000
Pu1 Pu 0.50000 0.00000 0.50000 1.00000
H1 H 0.62563 0.77041 0.08359 1.00000
H2 H 0.37437 0.22959 0.91641 1.00000
H3 H 0.77069 0.67595 0.15371 1.00000
H4 H 0.22931 0.32405 0.84629 1.00000
Br1 Br 0.69325 0.22463 0.84021 1.00000
Br2 Br 0.30675 0.77537 0.15979 1.00000
Br3 Br 0.32643 0.61968 0.64801 1.00000
Br4 Br 0.67357 0.38032 0.35199 1.00000
O1 O 0.76875 0.78175 0.08176 1.00000
O2 O 0.23125 0.21825 0.91824 1.00000
O3 O 0.25777 0.01395 0.50934 1.00000
O4 O 0.74223 0.98605 0.49066 1.00000
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