V4O7F5
Alexandria ALEXAlex-ID: agm005237533 · 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_12_spg1
VOF2 V2O5 VOF3
2023-05-07 15:25:25.347896
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237533).
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 agm005237533
data_agm005237533
_cell_length_a 5.37338
_cell_length_b 5.52923
_cell_length_c 9.41272
_cell_angle_alpha 87.35974
_cell_angle_beta 98.09107
_cell_angle_gamma 120.95869
_cell_volume 237.31650
_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 0.66625 0.15878 0.26251 1.00000
V2 V 0.56562 0.37684 0.56816 1.00000
V3 V 0.28303 0.72400 0.77554 1.00000
V4 V 0.01025 0.06205 0.01243 1.00000
O1 O 0.88558 0.75938 0.08312 1.00000
O2 O 0.41956 0.83408 0.27276 1.00000
O3 O 0.84963 0.21196 0.10205 1.00000
O4 O 0.89049 0.57147 0.67292 1.00000
O5 O 0.40852 0.04566 0.62176 1.00000
O6 O 0.22024 0.46979 0.89032 1.00000
O7 O 0.63095 0.38654 0.39056 1.00000
F1 F 0.35480 0.53971 0.61127 1.00000
F2 F 0.38343 0.24675 0.13041 1.00000
F3 F 0.96809 0.17326 0.38077 1.00000
F4 F 0.23965 0.98886 0.88328 1.00000
F5 F 0.72389 0.95086 0.84212 1.00000
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