BaNaPuN3
Alexandria ALEXAlex-ID: agm005029079 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_54_spg15
Ba2PuN3 NaPuN2 BaN2 Na
2022-07-07 02:16:00.868730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005029079).
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 agm005029079
data_agm005029079
_cell_length_a 5.95234
_cell_length_b 5.91404
_cell_length_c 6.91795
_cell_angle_alpha 64.69468
_cell_angle_beta 86.39432
_cell_angle_gamma 81.53936
_cell_volume 217.76401
_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
Ba1 Ba 0.25000 0.25170 0.49659 1.00000
Ba2 Ba 0.75000 0.74830 0.50341 1.00000
Na1 Na 0.25000 0.56965 0.86070 1.00000
Na2 Na 0.75000 0.43035 0.13930 1.00000
Pu1 Pu 0.75000 0.06428 0.87144 1.00000
Pu2 Pu 0.25000 0.93572 0.12856 1.00000
N1 N 0.52216 0.84785 0.89638 1.00000
N2 N 0.97784 0.25578 0.89638 1.00000
N3 N 0.75000 0.22896 0.54208 1.00000
N4 N 0.47784 0.15215 0.10362 1.00000
N5 N 0.02216 0.74422 0.10362 1.00000
N6 N 0.25000 0.77104 0.45792 1.00000
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