K2Np2AuSe6
Alexandria ALEXAlex-ID: agm004584352 · 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
AB2C2D6_367_spg12
K2NpSe3 K(NpSe3)2 KNpAuSe3
2022-06-23 22:25:51.274058
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004584352).
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 agm004584352
data_agm004584352
_cell_length_a 7.46385
_cell_length_b 7.46385
_cell_length_c 8.13136
_cell_angle_alpha 96.50049
_cell_angle_beta 96.50049
_cell_angle_gamma 126.00502
_cell_volume 354.87467
_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 0.85143 0.14857 0.00000 1.00000
K2 K 0.14857 0.85143 0.00000 1.00000
Np1 Np 0.33799 0.66201 0.50000 1.00000
Np2 Np 0.66201 0.33799 0.50000 1.00000
Au1 Au 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.74233 0.74233 0.68044 1.00000
Se2 Se 0.05037 0.43924 0.70735 1.00000
Se3 Se 0.25767 0.25767 0.31956 1.00000
Se4 Se 0.43924 0.05037 0.70735 1.00000
Se5 Se 0.94963 0.56076 0.29265 1.00000
Se6 Se 0.56076 0.94963 0.29265 1.00000
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