Pu5Sb3N
Alexandria ALEXAlex-ID: agm048561237 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_127_spg193
Pu4Sb3 PuN
2024-11-10 13:16:52.041908
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048561237).
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 agm048561237
data_agm048561237
_cell_length_a 9.18007
_cell_length_b 9.18007
_cell_length_c 6.08771
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 444.30057
_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 0.66667 0.33333 0.00000 1.00000
Pu2 Pu 0.33333 0.66667 0.50000 1.00000
Pu3 Pu 0.33333 0.66667 0.00000 1.00000
Pu4 Pu 0.66667 0.33333 0.50000 1.00000
Pu5 Pu 0.78671 0.78671 0.75000 1.00000
Pu6 Pu 0.00000 0.21329 0.75000 1.00000
Pu7 Pu 0.21329 0.00000 0.75000 1.00000
Pu8 Pu 0.21329 0.21329 0.25000 1.00000
Pu9 Pu 0.00000 0.78671 0.25000 1.00000
Pu10 Pu 0.78671 0.00000 0.25000 1.00000
Sb1 Sb 0.39463 0.39463 0.75000 1.00000
Sb2 Sb 0.00000 0.60537 0.75000 1.00000
Sb3 Sb 0.60537 0.00000 0.75000 1.00000
Sb4 Sb 0.60537 0.60537 0.25000 1.00000
Sb5 Sb 0.00000 0.39463 0.25000 1.00000
Sb6 Sb 0.39463 0.00000 0.25000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.00000 0.00000 0.50000 1.00000
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