V4(OF3)3
Alexandria ALEXAlex-ID: agm005290249 · 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
A3B4C9_56_spg1
VOF2 V4OF11
2023-05-08 06:51:56.350801
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290249).
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 agm005290249
data_agm005290249
_cell_length_a 5.18919
_cell_length_b 5.17903
_cell_length_c 18.32776
_cell_angle_alpha 134.62156
_cell_angle_beta 121.90887
_cell_angle_gamma 81.90421
_cell_volume 275.11027
_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 0.69338 0.61750 0.23805 1.00000
V2 V 0.13179 0.34487 0.53469 1.00000
V3 V 0.31057 0.15633 0.77742 1.00000
V4 V 0.24446 0.64972 0.04387 1.00000
O1 O 0.25565 0.47065 0.77813 1.00000
O2 O 0.34838 0.08080 0.10475 1.00000
O3 O 0.97813 0.71320 0.63134 1.00000
F1 F 0.29958 0.76188 0.17721 1.00000
F2 F 0.72055 0.84003 0.38243 1.00000
F3 F 0.60584 0.50474 0.09262 1.00000
F4 F 0.03376 0.18193 0.38722 1.00000
F5 F 0.00875 0.41732 0.24603 1.00000
F6 F 0.52461 0.89797 0.70007 1.00000
F7 F 0.38490 0.15161 0.58664 1.00000
F8 F 0.19019 0.29653 0.88119 1.00000
F9 F 0.76947 0.41491 0.93834 1.00000
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