Y3Cu5(SnSe4)2
Alexandria ALEXAlex-ID: agm009490331 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5D8_9_spg8
Cu3SnSe4 Y2Se3 Cu SnSe
2024-06-24 11:24:02.754173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009490331).
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 agm009490331
data_agm009490331
_cell_length_a 7.47923
_cell_length_b 7.47923
_cell_length_c 14.70896
_cell_angle_alpha 76.43788
_cell_angle_beta 76.43788
_cell_angle_gamma 31.54621
_cell_volume 417.50288
_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 0.02134 0.02134 0.59322 1.00000
Y2 Y 0.34050 0.34050 0.81352 1.00000
Y3 Y 0.21015 0.21015 0.19172 1.00000
Cu1 Cu 0.73917 0.73917 0.99882 1.00000
Cu2 Cu 0.67765 0.67765 0.40644 1.00000
Cu3 Cu 0.93144 0.93144 0.34274 1.00000
Cu4 Cu 0.78194 0.78194 0.67372 1.00000
Cu5 Cu 0.57450 0.57450 0.75004 1.00000
Sn1 Sn 0.98294 0.98294 0.04410 1.00000
Sn2 Sn 0.31631 0.31631 0.41237 1.00000
Se1 Se 0.59754 0.59754 0.12790 1.00000
Se2 Se 0.34064 0.34064 0.00685 1.00000
Se3 Se 0.69948 0.69948 0.84174 1.00000
Se4 Se 0.84841 0.84841 0.21600 1.00000
Se5 Se 0.08400 0.08400 0.38107 1.00000
Se6 Se 0.65824 0.65824 0.58410 1.00000
Se7 Se 0.37214 0.37214 0.60510 1.00000
Se8 Se 0.98572 0.98572 0.79709 1.00000
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