V6O7F5
Alexandria ALEXAlex-ID: agm005286637 · 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
A5B6C7_4_spg5
V2O3F VOF
2023-05-07 19:19:30.729590
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286637).
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 agm005286637
data_agm005286637
_cell_length_a 5.63536
_cell_length_b 5.63536
_cell_length_c 7.45906
_cell_angle_alpha 71.18350
_cell_angle_beta 71.18350
_cell_angle_gamma 70.40429
_cell_volume 205.03957
_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 0.31125 0.32137 0.15941 1.00000
V2 V 0.66005 0.66978 0.31912 1.00000
V3 V 0.33022 0.33995 0.68088 1.00000
V4 V 0.67863 0.68875 0.84059 1.00000
V5 V 0.99378 0.00622 0.50000 1.00000
V6 V 0.02613 0.97387 0.00000 1.00000
O1 O 0.34876 0.96723 0.34123 1.00000
O2 O 0.03277 0.65124 0.65877 1.00000
O3 O 0.77322 0.77306 0.03833 1.00000
O4 O 0.22694 0.22678 0.96167 1.00000
O5 O 0.31924 0.68076 0.00000 1.00000
O6 O 0.95187 0.35421 0.34249 1.00000
O7 O 0.64579 0.04813 0.65751 1.00000
F1 F 0.42291 0.43073 0.37071 1.00000
F2 F 0.10365 0.10138 0.69849 1.00000
F3 F 0.89862 0.89635 0.30151 1.00000
F4 F 0.56927 0.57709 0.62929 1.00000
F5 F 0.70691 0.29309 0.00000 1.00000
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