KAgS3
Alexandria ALEXAlex-ID: agm005890302 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8793_spg14
KS3 KAg5S3
2023-07-05 23:59:17.634508
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890302).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005890302
data_agm005890302
_cell_length_a 5.56009
_cell_length_b 6.67946
_cell_length_c 15.49590
_cell_angle_alpha 89.99999
_cell_angle_beta 101.34346
_cell_angle_gamma 89.99998
_cell_volume 564.25089
_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 0.74990 0.76153 0.48701 1.00000
K2 K 0.25010 0.23847 0.51299 1.00000
K3 K 0.75010 0.26153 0.01299 1.00000
K4 K 0.24990 0.73847 0.98701 1.00000
Ag1 Ag 0.44392 0.07728 0.78443 1.00000
Ag2 Ag 0.55608 0.92272 0.21557 1.00000
Ag3 Ag 0.05608 0.57728 0.71557 1.00000
Ag4 Ag 0.94392 0.42272 0.28443 1.00000
S1 S 0.12267 0.93025 0.66275 1.00000
S2 S 0.87733 0.06975 0.33725 1.00000
S3 S 0.37733 0.43025 0.83725 1.00000
S4 S 0.62267 0.56975 0.16275 1.00000
S5 S 0.79823 0.35543 0.60324 1.00000
S6 S 0.20177 0.64457 0.39676 1.00000
S7 S 0.70177 0.85543 0.89676 1.00000
S8 S 0.29823 0.14457 0.10324 1.00000
S9 S 0.22078 0.92858 0.34388 1.00000
S10 S 0.77922 0.07142 0.65612 1.00000
S11 S 0.27922 0.42858 0.15612 1.00000
S12 S 0.72078 0.57142 0.84388 1.00000
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