Sm5(AsS)2
Alexandria ALEXAlex-ID: agm005566735 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_59_spg64
Sm3AsS2 Sm3As2S Sm
2023-06-03 10:04:20.484511
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005566735).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005566735
data_agm005566735
_cell_length_a 7.76977
_cell_length_b 8.20874
_cell_length_c 8.20874
_cell_angle_alpha 124.32628
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 432.37179
_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 0.00000 0.00000 0.00000 1.00000
Sm2 Sm 0.50000 0.50000 0.50000 1.00000
Sm3 Sm 0.15253 0.19893 0.47862 1.00000
Sm4 Sm 0.84747 0.52138 0.80107 1.00000
Sm5 Sm 0.65253 0.02138 0.30107 1.00000
Sm6 Sm 0.34747 0.69893 0.97862 1.00000
Sm7 Sm 0.84747 0.80107 0.52138 1.00000
Sm8 Sm 0.15253 0.47862 0.19893 1.00000
Sm9 Sm 0.34747 0.97862 0.69893 1.00000
Sm10 Sm 0.65253 0.30107 0.02138 1.00000
As1 As 0.35554 0.14409 0.14409 1.00000
As2 As 0.64446 0.85591 0.85591 1.00000
As3 As 0.85554 0.35591 0.35591 1.00000
As4 As 0.14446 0.64409 0.64409 1.00000
S1 S 0.00000 0.80601 0.19399 1.00000
S2 S 0.50000 0.30601 0.69399 1.00000
S3 S 0.00000 0.19399 0.80601 1.00000
S4 S 0.50000 0.69399 0.30601 1.00000
获取直接链接