V4(OF3)3
Alexandria ALEXAlex-ID: agm005229835 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C9_0_spg1
VOF2 V4OF11
2023-05-07 09:53:39.247343
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229835).
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 agm005229835
data_agm005229835
_cell_length_a 5.41275
_cell_length_b 5.41275
_cell_length_c 9.18727
_cell_angle_alpha 73.74851
_cell_angle_beta 73.74851
_cell_angle_gamma 58.77595
_cell_volume 217.98207
_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 0.47736 0.74850 0.62073 1.00000
V2 V 0.25150 0.52264 0.37927 1.00000
V3 V 0.02444 0.21568 0.13035 1.00000
V4 V 0.78432 0.97556 0.86965 1.00000
O1 O 0.31065 0.68935 0.50000 1.00000
O2 O 0.13870 0.83384 0.78691 1.00000
O3 O 0.16616 0.86130 0.21309 1.00000
F1 F 0.66964 0.33582 0.28853 1.00000
F2 F 0.66418 0.33036 0.71147 1.00000
F3 F 0.67673 0.79828 0.75380 1.00000
F4 F 0.32015 0.16755 0.54031 1.00000
F5 F 0.34820 0.16853 0.95872 1.00000
F6 F 0.20172 0.32327 0.24620 1.00000
F7 F 0.80233 0.19767 0.00000 1.00000
F8 F 0.83147 0.65180 0.04128 1.00000
F9 F 0.83245 0.67985 0.45969 1.00000
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