DyOF3
Alexandria ALEXAlex-ID: agm005809313 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8569_spg11
DyO2F3 DyF3
2023-07-05 09:18:54.150166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809313).
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 agm005809313
data_agm005809313
_cell_length_a 7.19134
_cell_length_b 5.88405
_cell_length_c 7.14101
_cell_angle_alpha 98.16198
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 299.10549
_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 0.74994 0.58649 0.48361 1.00000
Dy2 Dy 0.25006 0.41351 0.51639 1.00000
Dy3 Dy 0.24994 0.91351 0.01639 1.00000
Dy4 Dy 0.75006 0.08649 0.98361 1.00000
O1 O 0.74933 0.41656 0.78823 1.00000
O2 O 0.25067 0.58344 0.21177 1.00000
O3 O 0.24933 0.08344 0.71177 1.00000
O4 O 0.75067 0.91656 0.28823 1.00000
F1 F 0.74943 0.39068 0.20018 1.00000
F2 F 0.25057 0.60932 0.79982 1.00000
F3 F 0.24943 0.10932 0.29982 1.00000
F4 F 0.75057 0.89068 0.70018 1.00000
F5 F 0.45005 0.69071 0.44960 1.00000
F6 F 0.54995 0.30929 0.55040 1.00000
F7 F 0.95005 0.80929 0.05040 1.00000
F8 F 0.04995 0.19071 0.94960 1.00000
F9 F 0.05006 0.68979 0.44825 1.00000
F10 F 0.94994 0.31021 0.55175 1.00000
F11 F 0.55006 0.81021 0.05175 1.00000
F12 F 0.44994 0.18979 0.94825 1.00000
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