K5Np2O12
Alexandria ALEXAlex-ID: agm005669671 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_478_spg2
K5Np3O12 K3NpO6 KO4
2023-06-27 15:41:57.801724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669671).
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 agm005669671
data_agm005669671
_cell_length_a 6.57707
_cell_length_b 8.61284
_cell_length_c 7.41296
_cell_angle_alpha 73.23503
_cell_angle_beta 68.50202
_cell_angle_gamma 84.36238
_cell_volume 374.08998
_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
K1 K 0.99850 0.19393 0.28674 1.00000
K2 K 0.49860 0.46249 0.25299 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.50140 0.53751 0.74701 1.00000
K5 K 0.00150 0.80607 0.71326 1.00000
Np1 Np 0.99484 0.75117 0.24060 1.00000
Np2 Np 0.00516 0.24883 0.75940 1.00000
O1 O 0.90050 0.02277 0.06878 1.00000
O2 O 0.25539 0.21364 0.54191 1.00000
O3 O 0.25782 0.67305 0.06541 1.00000
O4 O 0.83321 0.12955 0.68183 1.00000
O5 O 0.81974 0.67482 0.12536 1.00000
O6 O 0.93162 0.46454 0.46842 1.00000
O7 O 0.06838 0.53546 0.53158 1.00000
O8 O 0.16679 0.87045 0.31817 1.00000
O9 O 0.18026 0.32518 0.87464 1.00000
O10 O 0.74461 0.78636 0.45809 1.00000
O11 O 0.74218 0.32695 0.93459 1.00000
O12 O 0.09950 0.97723 0.93122 1.00000
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