Pu(BeP)3
Alexandria ALEXAlex-ID: agm012376591 · 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_345_spg148
Be3P2 Pu(BeP)2 BeP2
2024-12-15 23:58:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012376591).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm012376591
data_agm012376591
_cell_length_a 6.36510
_cell_length_b 6.36561
_cell_length_c 7.44857
_cell_angle_alpha 64.74130
_cell_angle_beta 64.73772
_cell_angle_gamma 60.01062
_cell_volume 227.45345
_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 0.33377 0.33384 0.99843 1.00000
Pu2 Pu 0.66623 0.66616 0.00157 1.00000
Be1 Be 0.46008 0.78878 0.62480 1.00000
Be2 Be 0.78887 0.12544 0.62505 1.00000
Be3 Be 0.12570 0.45984 0.62482 1.00000
Be4 Be 0.87430 0.54016 0.37518 1.00000
Be5 Be 0.21113 0.87456 0.37495 1.00000
Be6 Be 0.53992 0.21122 0.37520 1.00000
P1 P 0.23733 0.57675 0.27879 1.00000
P2 P 0.90752 0.23739 0.27899 1.00000
P3 P 0.57673 0.90778 0.27878 1.00000
P4 P 0.42327 0.09222 0.72122 1.00000
P5 P 0.09248 0.76261 0.72101 1.00000
P6 P 0.76267 0.42325 0.72121 1.00000
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