KY2(BS3)2
Alexandria ALEXAlex-ID: agm004575337 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_128_spg2
KB3S5 Y2S3 KBS2 KB9S8
2022-06-23 06:53:24.204761
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575337).
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 agm004575337
data_agm004575337
_cell_length_a 6.88313
_cell_length_b 7.21669
_cell_length_c 6.25834
_cell_angle_alpha 110.94839
_cell_angle_beta 82.52611
_cell_angle_gamma 70.04190
_cell_volume 261.39223
_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 0.50000 0.00000 0.50000 1.00000
Y1 Y 0.81692 0.36956 0.80693 1.00000
Y2 Y 0.18308 0.63044 0.19307 1.00000
B1 B 0.23920 0.70902 0.77191 1.00000
B2 B 0.76080 0.29098 0.22809 1.00000
S1 S 0.44555 0.73606 0.92789 1.00000
S2 S 0.84102 0.51728 0.26646 1.00000
S3 S 0.11373 0.90545 0.65754 1.00000
S4 S 0.15898 0.48272 0.73354 1.00000
S5 S 0.88627 0.09455 0.34246 1.00000
S6 S 0.55445 0.26394 0.07211 1.00000
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