K4BiS2
Alexandria ALEXAlex-ID: agm096505281 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_32_spg6
KBi2 K3BiS3 K2S
2025-04-11 13:13:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096505281).
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 agm096505281
data_agm096505281
_cell_length_a 4.66493
_cell_length_b 6.78576
_cell_length_c 9.18170
_cell_angle_alpha 92.73286
_cell_angle_beta 89.99488
_cell_angle_gamma 89.99435
_cell_volume 290.31754
_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 0.49998 0.81501 0.78903 1.00000
K2 K 0.00003 0.79373 0.35563 1.00000
K3 K 0.00005 0.23268 0.65457 1.00000
K4 K 0.49998 0.17205 0.18378 1.00000
Bi1 Bi 0.99996 0.54036 0.00362 1.00000
S1 S 0.99998 0.92228 0.01336 1.00000
S2 S 0.50003 0.02389 0.50001 1.00000
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