KSiHS3
Alexandria ALEXAlex-ID: agm006971587 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_386_spg12
K2Si2S5 H2S
2024-03-16 23:47:03.385245
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006971587).
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 agm006971587
data_agm006971587
_cell_length_a 7.51215
_cell_length_b 7.51215
_cell_length_c 6.59557
_cell_angle_alpha 69.19409
_cell_angle_beta 69.19409
_cell_angle_gamma 57.24020
_cell_volume 286.23367
_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 0.67162 0.67162 0.27444 1.00000
K2 K 0.32838 0.32838 0.72556 1.00000
Si1 Si 0.94237 0.94237 0.35591 1.00000
Si2 Si 0.05763 0.05763 0.64409 1.00000
H1 H 0.24294 0.75706 0.00000 1.00000
H2 H 0.75706 0.24294 0.00000 1.00000
S1 S 0.11963 0.11963 0.28366 1.00000
S2 S 0.14475 0.64762 0.24816 1.00000
S3 S 0.64762 0.14475 0.24816 1.00000
S4 S 0.35238 0.85525 0.75184 1.00000
S5 S 0.85525 0.35238 0.75184 1.00000
S6 S 0.88037 0.88037 0.71634 1.00000
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