Sm3S13
Alexandria ALEXAlex-ID: agm007809353 · 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
A3B13_17_spg38
SmS13 SmS2
2024-12-06 08:09:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809353).
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 agm007809353
data_agm007809353
_cell_length_a 5.58118
_cell_length_b 6.24152
_cell_length_c 11.23672
_cell_angle_alpha 91.64498
_cell_angle_beta 88.11440
_cell_angle_gamma 81.71923
_cell_volume 386.91962
_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 0.01894 0.99692 0.68682 1.00000
Sm2 Sm 0.68595 0.71311 0.00447 1.00000
Sm3 Sm 0.04680 0.96750 0.31289 1.00000
S1 S 0.52206 0.93973 0.77537 1.00000
S2 S 0.59418 0.60010 0.76262 1.00000
S3 S 0.96466 0.55789 0.78790 1.00000
S4 S 0.68804 0.24922 0.99095 1.00000
S5 S 0.12866 0.86655 0.04438 1.00000
S6 S 0.04818 0.14652 0.94211 1.00000
S7 S 0.56291 0.92783 0.24324 1.00000
S8 S 0.61046 0.58695 0.24009 1.00000
S9 S 0.98197 0.50787 0.20963 1.00000
S10 S 0.86039 0.75086 0.50081 1.00000
S11 S 0.84566 0.26451 0.49955 1.00000
S12 S 0.22703 0.70503 0.50038 1.00000
S13 S 0.21411 0.21942 0.49880 1.00000
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