Li2U(CuS2)2
Alexandria ALEXAlex-ID: agm004559699 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_191_spg12
Li3US4 U(CuS)4 Cu
2022-06-19 16:25:23.459424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004559699).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004559699
data_agm004559699
_cell_length_a 3.74008
_cell_length_b 7.47661
_cell_length_c 7.36689
_cell_angle_alpha 122.11238
_cell_angle_beta 104.70510
_cell_angle_gamma 90.00000
_cell_volume 166.46439
_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
Li1 Li 0.14019 0.55861 0.28039 1.00000
Li2 Li 0.85981 0.44139 0.71961 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.67525 0.96676 0.35051 1.00000
Cu2 Cu 0.32475 0.03324 0.64949 1.00000
S1 S 0.22547 0.20444 0.45094 1.00000
S2 S 0.77453 0.79556 0.54906 1.00000
S3 S 0.48441 0.72207 0.96883 1.00000
S4 S 0.51559 0.27793 0.03117 1.00000
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