Sm2Y3ThS6
Alexandria ALEXAlex-ID: agm004600596 · 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
AB2C3D6_28_spg12
SmYS2 SmY4S5 SmTh3S4
2022-06-30 05:09:41.735426
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004600596).
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 agm004600596
data_agm004600596
_cell_length_a 3.95762
_cell_length_b 7.97174
_cell_length_c 8.89751
_cell_angle_alpha 103.64139
_cell_angle_beta 102.85006
_cell_angle_gamma 90.00000
_cell_volume 265.55015
_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 0.83514 0.67000 0.67029 1.00000
Sm2 Sm 0.16486 0.33000 0.32971 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83421 0.16562 0.66843 1.00000
Y3 Y 0.16579 0.83438 0.33157 1.00000
Th1 Th 0.50000 0.00000 0.00000 1.00000
S1 S 0.32964 0.92110 0.65928 1.00000
S2 S 0.66589 0.58830 0.33177 1.00000
S3 S 0.67036 0.07890 0.34072 1.00000
S4 S 0.99757 0.25834 0.99514 1.00000
S5 S 0.00243 0.74166 0.00486 1.00000
S6 S 0.33411 0.41170 0.66823 1.00000
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