Y5Se4S
Alexandria ALEXAlex-ID: agm064458562 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_3_spg79
Y2SeS YSe
2025-02-03 08:02:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064458562).
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 agm064458562
data_agm064458562
_cell_length_a 7.03375
_cell_length_b 7.03375
_cell_length_c 7.03375
_cell_angle_alpha 99.49091
_cell_angle_beta 99.49091
_cell_angle_gamma 132.08388
_cell_volume 236.01079
_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 0.28196 0.90251 0.18447 1.00000
Y2 Y 0.09749 0.28196 0.37946 1.00000
Y3 Y 0.90251 0.71804 0.62054 1.00000
Y4 Y 0.71804 0.09749 0.81553 1.00000
Y5 Y 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.80326 0.40680 0.21006 1.00000
Se2 Se 0.59320 0.80326 0.39646 1.00000
Se3 Se 0.40680 0.19674 0.60354 1.00000
Se4 Se 0.19674 0.59320 0.78994 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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