K2MgSe3
Alexandria ALEXAlex-ID: agm002287005 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2_spg63
K2Mg2Se3 K2Se3
2023-03-26 05:52:43.072128
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002287005).
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 agm002287005
data_agm002287005
_cell_length_a 5.57359
_cell_length_b 8.33500
_cell_length_c 8.33500
_cell_angle_alpha 71.24080
_cell_angle_beta 89.61352
_cell_angle_gamma 89.61352
_cell_volume 366.62768
_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 0.74962 0.19833 0.51128 1.00000
K2 K 0.24962 0.51128 0.19833 1.00000
K3 K 0.75038 0.48872 0.80167 1.00000
K4 K 0.25038 0.80167 0.48872 1.00000
Mg1 Mg 0.75000 0.88647 0.11353 1.00000
Mg2 Mg 0.25000 0.11353 0.88647 1.00000
Se1 Se 0.25000 0.37151 0.62849 1.00000
Se2 Se 0.75000 0.62849 0.37151 1.00000
Se3 Se 0.98240 0.85817 0.84012 1.00000
Se4 Se 0.51760 0.15988 0.14183 1.00000
Se5 Se 0.48240 0.84012 0.85817 1.00000
Se6 Se 0.01760 0.14183 0.15988 1.00000
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