Pu2Br3F
Alexandria ALEXAlex-ID: agm005691590 · 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
AB2C3_2421_spg12
PuBr2 Pu2BrF4 Pu
2023-08-18 22:52:56.769992
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691590).
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 agm005691590
data_agm005691590
_cell_length_a 4.08699
_cell_length_b 9.02640
_cell_length_c 10.68711
_cell_angle_alpha 94.32557
_cell_angle_beta 78.97652
_cell_angle_gamma 76.91532
_cell_volume 374.01731
_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 0.87826 0.27411 0.96937 1.00000
Pu2 Pu 0.12174 0.72589 0.03063 1.00000
Pu3 Pu 0.63667 0.08180 0.64486 1.00000
Pu4 Pu 0.36333 0.91820 0.35514 1.00000
Br1 Br 0.11954 0.94147 0.81944 1.00000
Br2 Br 0.88046 0.05853 0.18056 1.00000
Br3 Br 0.79384 0.56386 0.84846 1.00000
Br4 Br 0.20616 0.43614 0.15154 1.00000
Br5 Br 0.86729 0.76528 0.50014 1.00000
Br6 Br 0.13271 0.23472 0.49986 1.00000
F1 F 0.45481 0.24161 0.84877 1.00000
F2 F 0.54519 0.75839 0.15123 1.00000
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