V4O5F7
Alexandria ALEXAlex-ID: agm005275636 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5C7_0_spg3
VOF2 V2O5 VOF3
2023-05-07 10:09:42.686124
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005275636).
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 agm005275636
data_agm005275636
_cell_length_a 5.31169
_cell_length_b 5.38686
_cell_length_c 7.45773
_cell_angle_alpha 91.41255
_cell_angle_beta 89.97633
_cell_angle_gamma 90.62325
_cell_volume 213.31321
_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
V1 V 0.50996 0.49838 0.46905 1.00000
V2 V 0.48746 0.50165 0.96987 1.00000
V3 V 0.00935 0.99686 0.53048 1.00000
V4 V 0.00707 0.02937 0.03334 1.00000
O1 O 0.04922 0.99184 0.75159 1.00000
O2 O 0.20277 0.27931 0.02886 1.00000
O3 O 0.44897 0.49775 0.74702 1.00000
O4 O 0.55169 0.49942 0.24683 1.00000
O5 O 0.94601 0.00262 0.25179 1.00000
F1 F 0.19314 0.68989 0.46803 1.00000
F2 F 0.28158 0.79414 0.03152 1.00000
F3 F 0.31381 0.18654 0.46971 1.00000
F4 F 0.69009 0.80816 0.52835 1.00000
F5 F 0.70577 0.20006 0.96999 1.00000
F6 F 0.79100 0.71628 0.97411 1.00000
F7 F 0.81212 0.30774 0.52946 1.00000
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