Ca3Y5Th3
Alexandria ALEXAlex-ID: agm008397459 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C5_96_spg1
Y2Th Y2Th3 Ca
2024-06-28 23:32:58.532313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008397459).
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 agm008397459
data_agm008397459
_cell_length_a 6.31101
_cell_length_b 8.17252
_cell_length_c 8.13806
_cell_angle_alpha 107.67543
_cell_angle_beta 105.39095
_cell_angle_gamma 98.34243
_cell_volume 373.76208
_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
Ca1 Ca 0.90967 0.63824 0.08491 1.00000
Ca2 Ca 0.26390 0.91136 0.54486 1.00000
Ca3 Ca 0.00451 0.44786 0.45954 1.00000
Y1 Y 0.55591 0.35883 0.63868 1.00000
Y2 Y 0.46469 0.54708 0.27199 1.00000
Y3 Y 0.36993 0.73234 0.91363 1.00000
Y4 Y 0.18855 0.09247 0.17294 1.00000
Y5 Y 0.63531 0.17301 0.99617 1.00000
Th1 Th 0.08746 0.26494 0.82143 1.00000
Th2 Th 0.80845 0.83399 0.72238 1.00000
Th3 Th 0.71162 0.99989 0.37347 1.00000
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