Li3Cu7As4
Alexandria ALEXAlex-ID: agm005698700 · 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
A3B4C7_8_spg12
LiCuAs As Cu
2023-06-29 16:39:18.176851
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698700).
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 agm005698700
data_agm005698700
_cell_length_a 3.98851
_cell_length_b 7.47804
_cell_length_c 7.99065
_cell_angle_alpha 69.65398
_cell_angle_beta 75.54771
_cell_angle_gamma 74.53311
_cell_volume 212.09999
_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 0.31916 0.19287 0.16880 1.00000
Li2 Li 0.68084 0.80713 0.83120 1.00000
Li3 Li 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.31515 0.85188 0.51781 1.00000
Cu2 Cu 0.49083 0.22464 0.79369 1.00000
Cu3 Cu 0.85143 0.38549 0.91165 1.00000
Cu4 Cu 0.68485 0.14812 0.48219 1.00000
Cu5 Cu 0.14857 0.61451 0.08835 1.00000
Cu6 Cu 0.00000 0.00000 0.00000 1.00000
Cu7 Cu 0.50917 0.77536 0.20631 1.00000
As1 As 0.67525 0.43220 0.21730 1.00000
As2 As 0.32475 0.56780 0.78270 1.00000
As3 As 0.88919 0.89983 0.32180 1.00000
As4 As 0.11081 0.10017 0.67820 1.00000
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