Na5Np2Cl12
Alexandria ALEXAlex-ID: agm005657930 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_320_spg12
Na2NpCl6 NpCl3 NaCl
2023-06-26 01:04:05.900444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657930).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005657930
data_agm005657930
_cell_length_a 7.95040
_cell_length_b 8.51198
_cell_length_c 10.66514
_cell_angle_alpha 109.11736
_cell_angle_beta 89.99999
_cell_angle_gamma 117.84054
_cell_volume 592.81878
_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
Na1 Na 0.27269 0.54537 0.58190 1.00000
Na2 Na 0.33481 0.66963 0.29981 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.66519 0.33037 0.70019 1.00000
Na5 Na 0.72731 0.45463 0.41810 1.00000
Np1 Np 0.75190 1.00000 1.00000 1.00000
Np2 Np 0.24810 0.00000 0.00000 1.00000
Cl1 Cl 0.97609 0.95217 0.15813 1.00000
Cl2 Cl 0.07046 0.63724 0.86507 1.00000
Cl3 Cl 0.56678 0.63724 0.86507 1.00000
Cl4 Cl 0.11587 0.73235 0.47831 1.00000
Cl5 Cl 0.61648 0.73235 0.47831 1.00000
Cl6 Cl 0.52190 0.04380 0.83806 1.00000
Cl7 Cl 0.47810 0.95620 0.16194 1.00000
Cl8 Cl 0.88413 0.26765 0.52169 1.00000
Cl9 Cl 0.38352 0.26765 0.52169 1.00000
Cl10 Cl 0.92954 0.36276 0.13493 1.00000
Cl11 Cl 0.43322 0.36276 0.13493 1.00000
Cl12 Cl 0.02391 0.04783 0.84187 1.00000
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