Pr3Y6Th
Alexandria ALEXAlex-ID: agm005966422 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1220_spg5
Y2Th3 Pr PrY2
2023-09-23 10:51:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005966422).
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 agm005966422
data_agm005966422
_cell_length_a 10.00806
_cell_length_b 10.00806
_cell_length_c 7.00432
_cell_angle_alpha 44.40424
_cell_angle_beta 44.40424
_cell_angle_gamma 60.00000
_cell_volume 343.40882
_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
Pr1 Pr 0.39974 0.39974 0.80079 1.00000
Pr2 Pr 0.64500 0.64500 0.06501 1.00000
Pr3 Pr 0.15450 0.15450 0.53651 1.00000
Y1 Y 0.90019 0.57491 0.29931 1.00000
Y2 Y 0.22558 0.90019 0.29931 1.00000
Y3 Y 0.57491 0.22558 0.29931 1.00000
Y4 Y 0.06905 0.40010 0.79970 1.00000
Y5 Y 0.73115 0.06905 0.79970 1.00000
Y6 Y 0.40010 0.73115 0.79970 1.00000
Th1 Th 0.89978 0.89978 0.30067 1.00000
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