SmDy3(BO3)4
Alexandria ALEXAlex-ID: agm011680780 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_60_spg2
DyBO3 SmBO3
2024-05-01 23:05:58.278328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011680780).
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 agm011680780
data_agm011680780
_cell_length_a 5.03130
_cell_length_b 6.34479
_cell_length_c 8.09943
_cell_angle_alpha 106.92132
_cell_angle_beta 90.01701
_cell_angle_gamma 90.00004
_cell_volume 247.36033
_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
Dy1 Dy 0.50000 0.50000 0.50000 1.00000
Dy2 Dy 0.00000 0.00000 0.50000 1.00000
Dy3 Dy 0.50000 0.50000 0.00000 1.00000
B1 B 0.50041 0.00093 0.74652 1.00000
B2 B 0.99950 0.50288 0.25163 1.00000
B3 B 0.49959 0.99907 0.25348 1.00000
B4 B 0.00050 0.49712 0.74837 1.00000
O1 O 0.77593 0.00010 0.74411 1.00000
O2 O 0.27595 0.49861 0.25017 1.00000
O3 O 0.86268 0.63945 0.39102 1.00000
O4 O 0.36763 0.14165 0.88562 1.00000
O5 O 0.35859 0.86027 0.61182 1.00000
O6 O 0.85893 0.36888 0.11291 1.00000
O7 O 0.22407 0.99990 0.25589 1.00000
O8 O 0.72405 0.50139 0.74983 1.00000
O9 O 0.13732 0.36055 0.60898 1.00000
O10 O 0.63237 0.85835 0.11438 1.00000
O11 O 0.64141 0.13973 0.38818 1.00000
O12 O 0.14107 0.63112 0.88709 1.00000
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