K5(NpBr6)2
Alexandria ALEXAlex-ID: agm005653564 · 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_68_spg12
K3NpBr6 K2NpBr6
2023-06-25 21:06:37.205079
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653564).
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 agm005653564
data_agm005653564
_cell_length_a 8.70875
_cell_length_b 10.20007
_cell_length_c 10.52361
_cell_angle_alpha 110.33456
_cell_angle_beta 89.99998
_cell_angle_gamma 115.27078
_cell_volume 780.44189
_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 0.27612 0.55224 0.58892 1.00000
K2 K 0.32574 0.65147 0.21253 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.67426 0.34853 0.78747 1.00000
K5 K 0.72388 0.44776 0.41108 1.00000
Np1 Np 0.74920 0.00000 0.00000 1.00000
Np2 Np 0.25080 1.00000 1.00000 1.00000
Br1 Br 0.02310 0.04620 0.18984 1.00000
Br2 Br 0.10075 0.68325 0.94083 1.00000
Br3 Br 0.58250 0.68325 0.94083 1.00000
Br4 Br 0.10987 0.71742 0.44763 1.00000
Br5 Br 0.60754 0.71742 0.44763 1.00000
Br6 Br 0.48197 0.96394 0.80702 1.00000
Br7 Br 0.51803 0.03606 0.19298 1.00000
Br8 Br 0.89013 0.28258 0.55237 1.00000
Br9 Br 0.39246 0.28258 0.55237 1.00000
Br10 Br 0.89925 0.31675 0.05917 1.00000
Br11 Br 0.41750 0.31675 0.05917 1.00000
Br12 Br 0.97690 0.95380 0.81016 1.00000
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