K4ScS8
Alexandria ALEXAlex-ID: agm097705996 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1408_spg1
K2S3 KScS2 KS3
2025-06-22 15:54:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097705996).
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 agm097705996
data_agm097705996
_cell_length_a 5.12422
_cell_length_b 8.55766
_cell_length_c 10.75665
_cell_angle_alpha 126.45461
_cell_angle_beta 82.69789
_cell_angle_gamma 103.04973
_cell_volume 369.58315
_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 0.75250 0.91623 0.21107 1.00000
K2 K 0.22484 0.18717 0.67843 1.00000
K3 K 0.16682 0.51864 0.25809 1.00000
K4 K 0.77893 0.55203 0.57568 1.00000
Sc1 Sc 0.44172 0.98192 0.91807 1.00000
S1 S 0.53458 0.24172 0.22143 1.00000
S2 S 0.94951 0.06491 0.92639 1.00000
S3 S 0.66840 0.86462 0.48854 1.00000
S4 S 0.45266 0.66538 0.89160 1.00000
S5 S 0.79042 0.28816 0.95307 1.00000
S6 S 0.29124 0.20044 0.37297 1.00000
S7 S 0.07058 0.70831 0.88554 1.00000
S8 S 0.37779 0.81046 0.61912 1.00000
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