PuSe2(OF2)3
Alexandria ALEXAlex-ID: agm004661663 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_310_spg12
SeOF2 Pu4F15 Pu(OF)2 SeO2
2022-07-02 05:18:54.913059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004661663).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004661663
data_agm004661663
_cell_length_a 7.61477
_cell_length_b 5.69258
_cell_length_c 9.43109
_cell_angle_alpha 107.60394
_cell_angle_beta 143.92646
_cell_angle_gamma 89.97979
_cell_volume 206.61111
_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 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.22997 0.67142 0.34280 1.00000
Se2 Se 0.77003 0.32858 0.65720 1.00000
O1 O 0.00000 0.50000 0.00000 1.00000
O2 O 0.50000 0.50000 0.50000 1.00000
O3 O 0.50000 0.00000 0.50000 1.00000
F1 F 0.87546 0.37269 0.23167 1.00000
F2 F 0.12454 0.62731 0.76833 1.00000
F3 F 0.45897 0.86554 0.72978 1.00000
F4 F 0.54103 0.13446 0.27022 1.00000
F5 F 0.12423 0.14078 0.76896 1.00000
F6 F 0.87577 0.85922 0.23104 1.00000
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