Ca6Y3Th2
Alexandria ALEXAlex-ID: agm011985142 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C6_633_spg2
Y2Th Y2Th3 Ca
2024-06-24 11:41:24.610459
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011985142).
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 agm011985142
data_agm011985142
_cell_length_a 9.99535
_cell_length_b 9.99535
_cell_length_c 8.29742
_cell_angle_alpha 76.32051
_cell_angle_beta 76.32051
_cell_angle_gamma 30.04883
_cell_volume 402.46039
_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 0.45009 0.45009 0.73862 1.00000
Ca2 Ca 0.63896 0.63896 0.81570 1.00000
Ca3 Ca 0.54991 0.54991 0.26138 1.00000
Ca4 Ca 0.36104 0.36104 0.18430 1.00000
Ca5 Ca 0.09576 0.09576 0.53488 1.00000
Ca6 Ca 0.90424 0.90424 0.46512 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
Y2 Y 0.73033 0.73033 0.34224 1.00000
Y3 Y 0.26967 0.26967 0.65776 1.00000
Th1 Th 0.19099 0.19099 0.07883 1.00000
Th2 Th 0.80901 0.80901 0.92117 1.00000
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