YU(CuS2)3
Alexandria ALEXAlex-ID: agm071362744 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_57_spg198
U(CuS)4 U3(CuS4)2 Y2S3 CuS
2024-09-10 17:10:44.459414
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071362744).
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 agm071362744
data_agm071362744
_cell_length_a 10.37474
_cell_length_b 10.37474
_cell_length_c 10.37474
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1116.68619
_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
Y1 Y 0.62500 0.62500 0.62500 1.00000
Y2 Y 0.87500 0.37500 0.12500 1.00000
Y3 Y 0.37500 0.12500 0.87500 1.00000
Y4 Y 0.12500 0.87500 0.37500 1.00000
U1 U 0.12500 0.12500 0.12500 1.00000
U2 U 0.37500 0.87500 0.62500 1.00000
U3 U 0.87500 0.62500 0.37500 1.00000
U4 U 0.62500 0.37500 0.87500 1.00000
Cu1 Cu 0.12500 0.67327 0.57673 1.00000
Cu2 Cu 0.37500 0.32673 0.07673 1.00000
Cu3 Cu 0.87500 0.17327 0.92327 1.00000
Cu4 Cu 0.62500 0.82673 0.42327 1.00000
Cu5 Cu 0.57673 0.12500 0.67327 1.00000
Cu6 Cu 0.07673 0.37500 0.32673 1.00000
Cu7 Cu 0.92327 0.87500 0.17327 1.00000
Cu8 Cu 0.42327 0.62500 0.82673 1.00000
Cu9 Cu 0.67327 0.57673 0.12500 1.00000
Cu10 Cu 0.32673 0.07673 0.37500 1.00000
Cu11 Cu 0.17327 0.92327 0.87500 1.00000
Cu12 Cu 0.82673 0.42327 0.62500 1.00000
S1 S 0.88234 0.64159 0.12490 1.00000
S2 S 0.61766 0.35841 0.62490 1.00000
S3 S 0.11766 0.14159 0.37510 1.00000
S4 S 0.38234 0.85841 0.87510 1.00000
S5 S 0.12490 0.88234 0.64159 1.00000
S6 S 0.62490 0.61766 0.35841 1.00000
S7 S 0.37510 0.11766 0.14159 1.00000
S8 S 0.87510 0.38234 0.85841 1.00000
S9 S 0.64159 0.12490 0.88234 1.00000
S10 S 0.35841 0.62490 0.61766 1.00000
S11 S 0.14159 0.37510 0.11766 1.00000
S12 S 0.85841 0.87510 0.38234 1.00000
S13 S 0.89159 0.63234 0.62510 1.00000
S14 S 0.60841 0.36766 0.12510 1.00000
S15 S 0.39159 0.86766 0.37490 1.00000
S16 S 0.10841 0.13234 0.87490 1.00000
S17 S 0.13234 0.87490 0.10841 1.00000
S18 S 0.86766 0.37490 0.39159 1.00000
S19 S 0.36766 0.12510 0.60841 1.00000
S20 S 0.63234 0.62510 0.89159 1.00000
S21 S 0.37490 0.39159 0.86766 1.00000
S22 S 0.87490 0.10841 0.13234 1.00000
S23 S 0.62510 0.89159 0.63234 1.00000
S24 S 0.12510 0.60841 0.36766 1.00000
