SmSO4
Alexandria ALEXAlex-ID: agm005272602 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_829_spg33
Sm2SO2 Sm2(SO4)3 Sm2O3
2023-05-10 02:08:37.746128
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272602).
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 agm005272602
data_agm005272602
_cell_length_a 5.50841
_cell_length_b 6.78129
_cell_length_c 8.38575
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 313.24242
_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 0.25000 0.60580 0.13898 1.00000
Sm2 Sm 0.75000 0.39420 0.86102 1.00000
Sm3 Sm 0.75000 0.10580 0.36102 1.00000
Sm4 Sm 0.25000 0.89420 0.63898 1.00000
S1 S 0.25000 0.14847 0.04932 1.00000
S2 S 0.75000 0.85153 0.95068 1.00000
S3 S 0.75000 0.64847 0.45068 1.00000
S4 S 0.25000 0.35153 0.54932 1.00000
O1 O 0.25000 0.39929 0.37849 1.00000
O2 O 0.75000 0.60071 0.62151 1.00000
O3 O 0.75000 0.89929 0.12151 1.00000
O4 O 0.25000 0.10071 0.87849 1.00000
O5 O 0.25000 0.97128 0.15087 1.00000
O6 O 0.75000 0.02872 0.84913 1.00000
O7 O 0.75000 0.47128 0.34913 1.00000
O8 O 0.25000 0.52872 0.65087 1.00000
O9 O 0.02986 0.27705 0.08991 1.00000
O10 O 0.97014 0.72295 0.91009 1.00000
O11 O 0.97014 0.77705 0.41009 1.00000
O12 O 0.52986 0.72295 0.91009 1.00000
O13 O 0.02986 0.22295 0.58991 1.00000
O14 O 0.47014 0.27705 0.08991 1.00000
O15 O 0.47014 0.22295 0.58991 1.00000
O16 O 0.52986 0.77705 0.41009 1.00000
