K2Dy(BO3)2
Alexandria ALEXAlex-ID: agm002199641 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_26_spg166
KBO2 K3Dy2(BO3)3 DyBO3 KO4
2018-07-14 09:11:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199641).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002199641
data_agm002199641
_cell_length_a 5.48881
_cell_length_b 5.48881
_cell_length_c 6.92981
_cell_angle_alpha 66.66983
_cell_angle_beta 66.66983
_cell_angle_gamma 60.00000
_cell_volume 160.79175
_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
K1 K 0.79303 0.79303 0.62090 1.00000
K2 K 0.20697 0.20697 0.37910 1.00000
B1 B 0.59180 0.59180 0.22459 1.00000
B2 B 0.40820 0.40820 0.77541 1.00000
O1 O 0.73668 0.30134 0.22529 1.00000
O2 O 0.69866 0.26332 0.77471 1.00000
O3 O 0.26332 0.26332 0.77471 1.00000
O4 O 0.26332 0.69866 0.77471 1.00000
O5 O 0.30134 0.73668 0.22529 1.00000
O6 O 0.73668 0.73668 0.22529 1.00000
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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