CaPuB8
Alexandria ALEXAlex-ID: agm024222906 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_15_spg65
PuB4 CaB4
2024-08-25 11:53:23.026126
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024222906).
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 agm024222906
data_agm024222906
_cell_length_a 7.12909
_cell_length_b 7.12909
_cell_length_c 4.04989
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.07556
_cell_volume 205.83103
_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
Ca1 Ca 0.68385 0.68385 0.00000 1.00000
Ca2 Ca 0.31615 0.31615 0.00000 1.00000
Pu1 Pu 0.81240 0.18760 0.00000 1.00000
Pu2 Pu 0.18760 0.81240 0.00000 1.00000
B1 B 0.50000 0.00000 0.79712 1.00000
B2 B 0.00000 0.50000 0.79712 1.00000
B3 B 0.50000 0.00000 0.20288 1.00000
B4 B 0.00000 0.50000 0.20288 1.00000
B5 B 0.46106 0.82344 0.50000 1.00000
B6 B 0.53894 0.17656 0.50000 1.00000
B7 B 0.03678 0.32363 0.50000 1.00000
B8 B 0.96322 0.67637 0.50000 1.00000
B9 B 0.32363 0.03678 0.50000 1.00000
B10 B 0.67637 0.96322 0.50000 1.00000
B11 B 0.82344 0.46106 0.50000 1.00000
B12 B 0.17656 0.53894 0.50000 1.00000
B13 B 0.91403 0.91403 0.50000 1.00000
B14 B 0.08597 0.08597 0.50000 1.00000
B15 B 0.58818 0.41182 0.50000 1.00000
B16 B 0.41182 0.58818 0.50000 1.00000
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