Y4ThSe5
Alexandria ALEXAlex-ID: agm006088053 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_34_spg71
Y4ThSe5
2023-10-18 03:03:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006088053).
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 agm006088053
data_agm006088053
_cell_length_a 4.08561
_cell_length_b 5.83211
_cell_length_c 10.94523
_cell_angle_alpha 105.45149
_cell_angle_beta 100.75668
_cell_angle_gamma 90.00000
_cell_volume 246.61581
_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 0.40263 0.40263 0.80526 1.00000
Y2 Y 0.79919 0.79919 0.59838 1.00000
Y3 Y 0.20081 0.20081 0.40162 1.00000
Y4 Y 0.59737 0.59737 0.19474 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.60500 0.10500 0.21000 1.00000
Se2 Se 0.80098 0.30098 0.60196 1.00000
Se3 Se 0.19902 0.69902 0.39804 1.00000
Se4 Se 0.00000 0.50000 0.00000 1.00000
Se5 Se 0.39500 0.89500 0.79000 1.00000
