ScS(O2F)2
Alexandria ALEXAlex-ID: agm004852285 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_726_spg31
S(OF)2 Sc2(SO4)3 ScF3 SO12
2022-07-18 19:28:53.409863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852285).
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 agm004852285
data_agm004852285
_cell_length_a 5.49862
_cell_length_b 8.00766
_cell_length_c 5.17202
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 227.72971
_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
Sc1 Sc 0.96210 0.40894 0.50000 1.00000
Sc2 Sc 0.46210 0.59106 0.00000 1.00000
S1 S 0.63107 0.86155 0.50000 1.00000
S2 S 0.13107 0.13845 0.00000 1.00000
O1 O 0.38790 0.19060 0.00000 1.00000
O2 O 0.88790 0.80940 0.50000 1.00000
O3 O 0.61020 0.04553 0.50000 1.00000
O4 O 0.11020 0.95447 0.00000 1.00000
O5 O 0.50735 0.79611 0.73545 1.00000
O6 O 0.00735 0.20389 0.23545 1.00000
O7 O 0.00735 0.20389 0.76455 1.00000
O8 O 0.50735 0.79611 0.26455 1.00000
F1 F 0.19698 0.51969 0.25024 1.00000
F2 F 0.19698 0.51969 0.74976 1.00000
F3 F 0.69698 0.48031 0.75024 1.00000
F4 F 0.69698 0.48031 0.24976 1.00000
获取直接链接