Ba2UCuS5
Alexandria ALEXAlex-ID: agm005157828 · 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
Ba5(US4)3 Ba2U(CuS3)2 Ba2UCu2S5 Ba3US6
2023-01-26 00:31:00.893562
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157828).
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 agm005157828
data_agm005157828
_cell_length_a 4.10801
_cell_length_b 9.18405
_cell_length_c 12.89474
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.92345
_cell_volume 474.17187
_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
Ba1 Ba 0.88257 0.76514 0.82747 1.00000
Ba2 Ba 0.11385 0.22770 0.69541 1.00000
Ba3 Ba 0.11743 0.23486 0.32747 1.00000
Ba4 Ba 0.88615 0.77230 0.19541 1.00000
U1 U 0.80181 0.60363 0.51917 1.00000
U2 U 0.19819 0.39637 0.01917 1.00000
Cu1 Cu 0.57072 0.14144 0.93013 1.00000
Cu2 Cu 0.42928 0.85856 0.43013 1.00000
S1 S 0.34253 0.68507 0.01279 1.00000
S2 S 0.69738 0.39475 0.88155 1.00000
S3 S 0.50293 0.00586 0.77959 1.00000
S4 S 0.29722 0.59444 0.65602 1.00000
S5 S 0.94298 0.88597 0.52185 1.00000
S6 S 0.65747 0.31493 0.51279 1.00000
S7 S 0.30262 0.60525 0.38155 1.00000
S8 S 0.49707 0.99414 0.27959 1.00000
S9 S 0.70278 0.40556 0.15602 1.00000
S10 S 0.05702 0.11403 0.02185 1.00000
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