V4O5F7
Alexandria ALEXAlex-ID: agm005254890 · 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_16_spg1
VOF2 V2O5 VOF3
2023-05-07 17:50:53.680655
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254890).
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 agm005254890
data_agm005254890
_cell_length_a 5.39367
_cell_length_b 5.13808
_cell_length_c 8.70319
_cell_angle_alpha 77.40937
_cell_angle_beta 107.10316
_cell_angle_gamma 116.82915
_cell_volume 204.68112
_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 0.72189 0.63276 0.74007 1.00000
V2 V 0.93318 0.32658 0.49795 1.00000
V3 V 0.23912 0.11189 0.26951 1.00000
V4 V 0.00749 0.55663 0.08381 1.00000
O1 O 0.70298 0.38027 0.94370 1.00000
O2 O 0.86848 0.45296 0.65259 1.00000
O3 O 0.02677 0.31867 0.29388 1.00000
O4 O 0.58570 0.32168 0.36281 1.00000
O5 O 0.81723 0.97062 0.55795 1.00000
F1 F 0.14743 0.80273 0.43901 1.00000
F2 F 0.55154 0.82152 0.78841 1.00000
F3 F 0.33122 0.40096 0.60441 1.00000
F4 F 0.08287 0.84404 0.87783 1.00000
F5 F 0.23628 0.36570 0.06373 1.00000
F6 F 0.88016 0.81512 0.14524 1.00000
F7 F 0.36765 0.87788 0.17912 1.00000
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