La(Y3Th)2
Alexandria ALEXAlex-ID: agm005643022 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1484_spg15
Y2Th LaY2
2023-07-10 15:21:59.802273
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643022).
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
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# CIF generated by HEAS from Alexandria entry agm005643022
data_agm005643022
_cell_length_a 6.76882
_cell_length_b 9.63935
_cell_length_c 9.63935
_cell_angle_alpha 99.56212
_cell_angle_beta 98.45135
_cell_angle_gamma 98.45136
_cell_volume 603.92206
_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
La1 La 0.25000 0.90327 0.09673 1.00000
La2 La 0.75000 0.09673 0.90327 1.00000
Y1 Y 0.52248 0.35725 0.73971 1.00000
Y2 Y 0.97752 0.26029 0.64275 1.00000
Y3 Y 0.47752 0.64275 0.26029 1.00000
Y4 Y 0.02248 0.73971 0.35725 1.00000
Y5 Y 0.69087 0.91764 0.55427 1.00000
Y6 Y 0.80913 0.44573 0.08236 1.00000
Y7 Y 0.30913 0.08236 0.44573 1.00000
Y8 Y 0.19087 0.55427 0.91764 1.00000
Y9 Y 0.31297 0.25529 0.04794 1.00000
Y10 Y 0.18703 0.95206 0.74471 1.00000
Y11 Y 0.68703 0.74471 0.95206 1.00000
Y12 Y 0.81297 0.04794 0.25529 1.00000
Th1 Th 0.13305 0.38538 0.35478 1.00000
Th2 Th 0.36695 0.64522 0.61462 1.00000
Th3 Th 0.86695 0.61462 0.64522 1.00000
Th4 Th 0.63305 0.35478 0.38538 1.00000
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