Sm12Y5Th2
Alexandria ALEXAlex-ID: agm005648076 · 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
A2B5C12_201_spg12
Sm2Y Y2Th3 Sm
2023-06-26 15:37:50.217735
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648076).
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 agm005648076
data_agm005648076
_cell_length_a 7.08898
_cell_length_b 8.73357
_cell_length_c 11.67620
_cell_angle_alpha 108.80782
_cell_angle_beta 107.67164
_cell_angle_gamma 89.99898
_cell_volume 648.16011
_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
Sm1 Sm 0.85806 0.93634 0.71612 1.00000
Sm2 Sm 0.45300 0.79355 0.39956 1.00000
Sm3 Sm 0.94656 0.79355 0.39956 1.00000
Sm4 Sm 0.36288 0.38723 0.21351 1.00000
Sm5 Sm 0.85063 0.38722 0.21351 1.00000
Sm6 Sm 0.54634 0.69852 0.09268 1.00000
Sm7 Sm 0.45366 0.30148 0.90732 1.00000
Sm8 Sm 0.63712 0.61277 0.78649 1.00000
Sm9 Sm 0.14937 0.61278 0.78649 1.00000
Sm10 Sm 0.54700 0.20645 0.60044 1.00000
Sm11 Sm 0.05344 0.20645 0.60044 1.00000
Sm12 Sm 0.14194 0.06366 0.28388 1.00000
Y1 Y 0.75104 0.50796 0.50208 1.00000
Y2 Y 0.64965 0.09668 0.29930 1.00000
Y3 Y 0.00000 0.50000 0.00000 1.00000
Y4 Y 0.35035 0.90332 0.70070 1.00000
Y5 Y 0.24896 0.49204 0.49792 1.00000
Th1 Th 0.75033 1.00000 0.00000 1.00000
Th2 Th 0.24967 0.00000 1.00000 1.00000
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