K2C3
Alexandria ALEXAlex-ID: agm005506313 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_538_spg43
KC8 K
2023-03-19 17:40:10.110059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506313).
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 agm005506313
data_agm005506313
_cell_length_a 8.78103
_cell_length_b 7.17634
_cell_length_c 6.37895
_cell_angle_alpha 80.51678
_cell_angle_beta 53.71536
_cell_angle_gamma 45.76786
_cell_volume 209.66768
_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 0.23570 0.62894 0.27100 1.00000
K2 K 0.86437 0.27100 0.62894 1.00000
K3 K 0.62106 0.01430 0.38563 1.00000
K4 K 0.97900 0.38563 0.01430 1.00000
C1 C 0.20096 0.59930 0.80044 1.00000
C2 C 0.39931 0.80044 0.59930 1.00000
C3 C 0.65070 0.04904 0.85069 1.00000
C4 C 0.44956 0.85069 0.04904 1.00000
C5 C 0.29967 0.70033 0.70033 1.00000
C6 C 0.54967 0.95033 0.95033 1.00000
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