Y3CuSe2
Alexandria ALEXAlex-ID: agm005755974 · 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
AB2C3_23_spg12
Y6CuSe5 YCu
2023-08-17 16:16:31.761233
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755974).
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
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# CIF generated by HEAS from Alexandria entry agm005755974
data_agm005755974
_cell_length_a 6.99211
_cell_length_b 6.99211
_cell_length_c 7.22741
_cell_angle_alpha 99.31592
_cell_angle_beta 99.31590
_cell_angle_gamma 120.25936
_cell_volume 288.63176
_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 0.59023 0.92356 0.75665 1.00000
Y2 Y 0.07644 0.40977 0.24335 1.00000
Y3 Y 0.91410 0.58488 0.75612 1.00000
Y4 Y 0.25156 0.24743 0.75612 1.00000
Y5 Y 0.41512 0.08590 0.24388 1.00000
Y6 Y 0.75257 0.74844 0.24387 1.00000
Cu1 Cu 0.00092 0.99909 1.00000 1.00000
Cu2 Cu 0.66575 0.33425 0.00000 1.00000
Se1 Se 0.83334 0.16666 0.50000 1.00000
Se2 Se 0.33333 0.66666 0.00000 1.00000
Se3 Se 0.17087 0.82913 0.50000 1.00000
Se4 Se 0.49580 0.50420 0.50000 1.00000
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