K3NiSe2
Alexandria ALEXAlex-ID: agm002155992 · 空间群: R-3c (#167)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_154_spg167
K2Ni3Se4 K2Se Ni
2023-03-26 01:28:19.915208
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002155992).
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 agm002155992
data_agm002155992
_cell_length_a 7.88482
_cell_length_b 7.88458
_cell_length_c 7.88468
_cell_angle_alpha 69.82392
_cell_angle_beta 69.82277
_cell_angle_gamma 69.82330
_cell_volume 417.41989
_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
Ni1 Ni 0.49994 0.49993 0.49994 1.00000
Ni2 Ni 0.00004 0.00004 0.00003 1.00000
K1 K 0.96231 0.53784 0.24994 1.00000
K2 K 0.24995 0.96228 0.53783 1.00000
K3 K 0.53781 0.24995 0.96229 1.00000
K4 K 0.03769 0.46209 0.75017 1.00000
K5 K 0.75016 0.03772 0.46209 1.00000
K6 K 0.46211 0.75017 0.03771 1.00000
Se1 Se 0.62627 0.62627 0.62627 1.00000
Se2 Se 0.87369 0.87370 0.87369 1.00000
Se3 Se 0.12638 0.12637 0.12638 1.00000
Se4 Se 0.37361 0.37362 0.37362 1.00000
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