Sm6C2SI3
Alexandria ALEXAlex-ID: agm004640409 · 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_175_spg12
Sm2CI Sm3CI3 Sm3CS2 Sm
2022-06-26 18:17:00.633910
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004640409).
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 agm004640409
data_agm004640409
_cell_length_a 6.83483
_cell_length_b 6.83483
_cell_length_c 7.93034
_cell_angle_alpha 98.26424
_cell_angle_beta 98.26424
_cell_angle_gamma 120.01176
_cell_volume 307.24785
_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 0.94186 0.58742 0.82539 1.00000
Sm2 Sm 0.70373 0.70373 0.17403 1.00000
Sm3 Sm 0.05814 0.41258 0.17461 1.00000
Sm4 Sm 0.58742 0.94186 0.82539 1.00000
Sm5 Sm 0.29627 0.29627 0.82597 1.00000
Sm6 Sm 0.41258 0.05814 0.17461 1.00000
C1 C 0.33330 0.66670 0.00000 1.00000
C2 C 0.66670 0.33330 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
I1 I 0.16412 0.83588 0.50000 1.00000
I2 I 0.83588 0.16412 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
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