Li2Cu4S3
Alexandria ALEXAlex-ID: agm005271683 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_2739_spg62
Li3CuS2 Cu3S2 Cu
2024-10-05 21:33:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005271683).
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 agm005271683
data_agm005271683
_cell_length_a 3.84423
_cell_length_b 10.40345
_cell_length_c 14.58339
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 583.23738
_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 0.75000 0.06357 0.76127 1.00000
Li2 Li 0.75000 0.09764 0.35837 1.00000
Li3 Li 0.25000 0.40236 0.85837 1.00000
Li4 Li 0.25000 0.43643 0.26127 1.00000
Li5 Li 0.75000 0.56357 0.73873 1.00000
Li6 Li 0.75000 0.59764 0.14163 1.00000
Li7 Li 0.25000 0.90236 0.64163 1.00000
Li8 Li 0.25000 0.93643 0.23873 1.00000
Cu1 Cu 0.25000 0.22426 0.63263 1.00000
Cu2 Cu 0.25000 0.18120 0.23818 1.00000
Cu3 Cu 0.25000 0.08858 0.48929 1.00000
Cu4 Cu 0.25000 0.12655 0.87344 1.00000
Cu5 Cu 0.75000 0.37345 0.37344 1.00000
Cu6 Cu 0.75000 0.41142 0.98929 1.00000
Cu7 Cu 0.75000 0.31880 0.73818 1.00000
Cu8 Cu 0.75000 0.27574 0.13263 1.00000
Cu9 Cu 0.25000 0.72426 0.86737 1.00000
Cu10 Cu 0.25000 0.68120 0.26182 1.00000
Cu11 Cu 0.25000 0.58858 0.01071 1.00000
Cu12 Cu 0.25000 0.62655 0.62656 1.00000
Cu13 Cu 0.75000 0.87345 0.12656 1.00000
Cu14 Cu 0.75000 0.91142 0.51071 1.00000
Cu15 Cu 0.75000 0.81880 0.76182 1.00000
Cu16 Cu 0.75000 0.77574 0.36737 1.00000
S1 S 0.75000 0.23722 0.88550 1.00000
S2 S 0.75000 0.10393 0.59685 1.00000
S3 S 0.75000 0.07309 0.18984 1.00000
S4 S 0.25000 0.42691 0.68984 1.00000
S5 S 0.25000 0.39607 0.09685 1.00000
S6 S 0.25000 0.26278 0.38550 1.00000
S7 S 0.75000 0.73722 0.61450 1.00000
S8 S 0.75000 0.60393 0.90315 1.00000
S9 S 0.75000 0.57309 0.31016 1.00000
S10 S 0.25000 0.92691 0.81016 1.00000
S11 S 0.25000 0.89607 0.40315 1.00000
S12 S 0.25000 0.76278 0.11450 1.00000
