Pu2Re3B4
Alexandria ALEXAlex-ID: agm005682192 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_99_spg14
Pu2(ReB2)3 Re3B Pu
2023-06-26 18:55:49.176934
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682192).
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 agm005682192
data_agm005682192
_cell_length_a 6.05625
_cell_length_b 6.27884
_cell_length_c 6.32199
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.46619
_cell_volume 228.02349
_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 0.56987 0.18537 0.33547 1.00000
Pu2 Pu 0.93013 0.81463 0.83547 1.00000
Pu3 Pu 0.43013 0.81463 0.66453 1.00000
Pu4 Pu 0.06987 0.18537 0.16453 1.00000
Re1 Re 0.00000 0.50000 0.50000 1.00000
Re2 Re 0.50000 0.50000 0.00000 1.00000
Re3 Re 0.75473 0.25202 0.83053 1.00000
Re4 Re 0.74527 0.74798 0.33053 1.00000
Re5 Re 0.24527 0.74798 0.16947 1.00000
Re6 Re 0.25473 0.25202 0.66947 1.00000
B1 B 0.89020 0.08567 0.54119 1.00000
B2 B 0.60980 0.91433 0.04119 1.00000
B3 B 0.10980 0.91433 0.45881 1.00000
B4 B 0.39020 0.08567 0.95881 1.00000
B5 B 0.87647 0.50369 0.12232 1.00000
B6 B 0.62353 0.49631 0.62232 1.00000
B7 B 0.12353 0.49631 0.87768 1.00000
B8 B 0.37647 0.50369 0.37768 1.00000
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