K2UCuS5
Alexandria ALEXAlex-ID: agm005157804 · 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_211_spg36
K2US4 KUS3 K3CuS13 K2UCu3S5
2023-01-19 13:53:42.098738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157804).
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 agm005157804
data_agm005157804
_cell_length_a 3.97382
_cell_length_b 9.67609
_cell_length_c 13.20571
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.84954
_cell_volume 496.95250
_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 0.88113 0.76226 0.82554 1.00000
K2 K 0.11206 0.22411 0.68396 1.00000
K3 K 0.11887 0.23774 0.32554 1.00000
K4 K 0.88794 0.77589 0.18396 1.00000
U1 U 0.79476 0.58951 0.51772 1.00000
U2 U 0.20524 0.41049 0.01772 1.00000
Cu1 Cu 0.57977 0.15955 0.93111 1.00000
Cu2 Cu 0.42023 0.84045 0.43111 1.00000
S1 S 0.33365 0.66731 0.00920 1.00000
S2 S 0.70152 0.40305 0.88778 1.00000
S3 S 0.50985 0.01969 0.79996 1.00000
S4 S 0.29497 0.58994 0.64596 1.00000
S5 S 0.92810 0.85620 0.52275 1.00000
S6 S 0.66635 0.33269 0.50920 1.00000
S7 S 0.29848 0.59695 0.38778 1.00000
S8 S 0.49015 0.98031 0.29996 1.00000
S9 S 0.70503 0.41006 0.14596 1.00000
S10 S 0.07190 0.14380 0.02275 1.00000
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