V3(O2F)2
Alexandria ALEXAlex-ID: agm005246852 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_20_spg2
V2O3F VOF
2023-05-07 17:35:16.637313
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246852).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005246852
data_agm005246852
_cell_length_a 4.70122
_cell_length_b 5.63592
_cell_length_c 7.65524
_cell_angle_alpha 85.77775
_cell_angle_beta 87.18796
_cell_angle_gamma 87.28165
_cell_volume 201.84162
_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 0.49533 0.82855 0.66702 1.00000
V2 V 0.52098 0.51704 0.00714 1.00000
V3 V 0.51756 0.18006 0.33675 1.00000
V4 V 0.99610 0.32549 0.65785 1.00000
V5 V 0.96607 0.65181 0.32529 1.00000
V6 V 0.99432 0.99349 0.00464 1.00000
O1 O 0.80701 0.37213 0.43223 1.00000
O2 O 0.79938 0.70328 0.10439 1.00000
O3 O 0.69880 0.21179 0.09771 1.00000
O4 O 0.69038 0.52393 0.77864 1.00000
O5 O 0.71328 0.85762 0.43365 1.00000
O6 O 0.30968 0.12865 0.56913 1.00000
O7 O 0.29613 0.48534 0.22165 1.00000
O8 O 0.30311 0.80091 0.90211 1.00000
F1 F 0.80544 0.02539 0.76642 1.00000
F2 F 0.19706 0.96902 0.23802 1.00000
F3 F 0.19315 0.29846 0.89786 1.00000
F4 F 0.19622 0.62704 0.55951 1.00000
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