K2UCdS5
Alexandria ALEXAlex-ID: agm005154739 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
K2US4 CdS
2023-01-19 13:52:57.211459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005154739).
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 agm005154739
data_agm005154739
_cell_length_a 4.06667
_cell_length_b 9.56537
_cell_length_c 13.92085
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.27315
_cell_volume 529.13336
_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 0.87568 0.75135 0.81331 1.00000
K2 K 0.09153 0.18306 0.66523 1.00000
K3 K 0.12432 0.24865 0.31331 1.00000
K4 K 0.90847 0.81694 0.16523 1.00000
U1 U 0.78090 0.56181 0.52469 1.00000
U2 U 0.21910 0.43819 0.02469 1.00000
Cd1 Cd 0.56690 0.13379 0.93523 1.00000
Cd2 Cd 0.43310 0.86621 0.43523 1.00000
S1 S 0.34782 0.69564 0.00265 1.00000
S2 S 0.71038 0.42075 0.90252 1.00000
S3 S 0.50184 0.00369 0.78664 1.00000
S4 S 0.27420 0.54841 0.64333 1.00000
S5 S 0.91813 0.83625 0.55036 1.00000
S6 S 0.65218 0.30436 0.50265 1.00000
S7 S 0.28962 0.57925 0.40252 1.00000
S8 S 0.49816 0.99631 0.28664 1.00000
S9 S 0.72580 0.45159 0.14333 1.00000
S10 S 0.08187 0.16375 0.05036 1.00000
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