DyS(O2F)2
Alexandria ALEXAlex-ID: agm004852292 · 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_712_spg31
S(OF)2 Dy2(SO4)3 DyF3 SO12
2022-07-18 18:19:49.537163
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852292).
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 agm004852292
data_agm004852292
_cell_length_a 5.30631
_cell_length_b 7.39806
_cell_length_c 5.73172
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 225.00703
_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
Dy1 Dy 0.13503 0.37818 0.50000 1.00000
Dy2 Dy 0.63503 0.62182 0.00000 1.00000
S1 S 0.50294 0.92267 0.50000 1.00000
S2 S 0.00294 0.07733 0.00000 1.00000
O1 O 0.28050 0.05278 0.00000 1.00000
O2 O 0.78050 0.94722 0.50000 1.00000
O3 O 0.37270 0.09651 0.50000 1.00000
O4 O 0.87270 0.90349 0.00000 1.00000
O5 O 0.43218 0.81300 0.70856 1.00000
O6 O 0.93218 0.18700 0.20856 1.00000
O7 O 0.93218 0.18700 0.79144 1.00000
O8 O 0.43218 0.81300 0.29144 1.00000
F1 F 0.42221 0.44593 0.24252 1.00000
F2 F 0.42221 0.44593 0.75748 1.00000
F3 F 0.92221 0.55407 0.74252 1.00000
F4 F 0.92221 0.55407 0.25748 1.00000
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