SmS9
Alexandria ALEXAlex-ID: agm050901437 · 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
AB9_133_spg1
SmS13 SmS2
2024-12-10 10:56:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050901437).
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 agm050901437
data_agm050901437
_cell_length_a 8.95945
_cell_length_b 8.01630
_cell_length_c 9.16514
_cell_angle_alpha 87.23737
_cell_angle_beta 97.80065
_cell_angle_gamma 108.52497
_cell_volume 618.36382
_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 0.07480 0.97560 0.99425 1.00000
Sm2 Sm 0.06385 0.45868 0.98974 1.00000
S1 S 0.25850 0.38363 0.30527 1.00000
S2 S 0.11981 0.32015 0.73705 1.00000
S3 S 0.29806 0.83836 0.71511 1.00000
S4 S 0.69449 0.20506 0.23384 1.00000
S5 S 0.83038 0.65546 0.21843 1.00000
S6 S 0.67227 0.58213 0.76259 1.00000
S7 S 0.04398 0.20067 0.22577 1.00000
S8 S 0.76429 0.84099 0.10529 1.00000
S9 S 0.59353 0.72460 0.59994 1.00000
S10 S 0.53081 0.93170 0.68341 1.00000
S11 S 0.29024 0.79303 0.94218 1.00000
S12 S 0.90457 0.16482 0.80359 1.00000
S13 S 0.07336 0.71102 0.22526 1.00000
S14 S 0.73090 0.39333 0.07485 1.00000
S15 S 0.45223 0.10284 0.25266 1.00000
S16 S 0.39364 0.23795 0.41044 1.00000
S17 S 0.28820 0.29878 0.91336 1.00000
S18 S 0.92208 0.68118 0.80698 1.00000
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