Y5PSe4
Alexandria ALEXAlex-ID: agm006087906 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_28_spg139
Y4PSe3 Y6PSe5
2023-10-17 21:14:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006087906).
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 agm006087906
data_agm006087906
_cell_length_a 4.05606
_cell_length_b 4.05606
_cell_length_c 14.83874
_cell_angle_alpha 97.85528
_cell_angle_beta 97.85528
_cell_angle_gamma 90.00000
_cell_volume 239.51792
_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 0.09288 0.09288 0.18575 1.00000
Y2 Y 0.50000 0.50000 0.00000 1.00000
Y3 Y 0.90712 0.90712 0.81425 1.00000
Y4 Y 0.29506 0.29506 0.59011 1.00000
Y5 Y 0.70494 0.70494 0.40989 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.39788 0.39788 0.79576 1.00000
Se2 Se 0.80434 0.80434 0.60869 1.00000
Se3 Se 0.19566 0.19566 0.39131 1.00000
Se4 Se 0.60212 0.60212 0.20424 1.00000
