V2O3F
Alexandria ALEXAlex-ID: agm005235308 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_119_spg62
V2O3F
2023-05-09 23:59:16.920525
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235308).
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 agm005235308
data_agm005235308
_cell_length_a 4.83491
_cell_length_b 5.68019
_cell_length_c 10.46415
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 287.37885
_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 0.07584 0.50893 0.03048 1.00000
V2 V 0.56881 0.74023 0.23525 1.00000
V3 V 0.06881 0.24023 0.26475 1.00000
V4 V 0.57584 0.00893 0.46952 1.00000
V5 V 0.42416 0.50893 0.53048 1.00000
V6 V 0.93119 0.74023 0.73525 1.00000
V7 V 0.43119 0.24023 0.76475 1.00000
V8 V 0.92416 0.00893 0.96952 1.00000
O1 O 0.81339 0.75427 0.08650 1.00000
O2 O 0.86379 0.24810 0.09685 1.00000
O3 O 0.30193 0.49903 0.16347 1.00000
O4 O 0.80193 0.99903 0.33653 1.00000
O5 O 0.36379 0.74810 0.40315 1.00000
O6 O 0.31339 0.25427 0.41350 1.00000
O7 O 0.68661 0.75427 0.58650 1.00000
O8 O 0.63621 0.24810 0.59685 1.00000
O9 O 0.19807 0.49903 0.66347 1.00000
O10 O 0.69807 0.99903 0.83653 1.00000
O11 O 0.13621 0.74810 0.90315 1.00000
O12 O 0.18661 0.25427 0.91350 1.00000
F1 F 0.30948 0.99348 0.17360 1.00000
F2 F 0.80948 0.49348 0.32640 1.00000
F3 F 0.19052 0.99348 0.67360 1.00000
F4 F 0.69052 0.49348 0.82640 1.00000
