CaV6O11F
Alexandria ALEXAlex-ID: agm005229757 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6D11_11_spg1
V3O5 Ca2V2O7 CaF2 VO2
2023-05-07 23:05:44.974409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229757).
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 agm005229757
data_agm005229757
_cell_length_a 5.12230
_cell_length_b 5.20409
_cell_length_c 10.11127
_cell_angle_alpha 90.05223
_cell_angle_beta 99.62844
_cell_angle_gamma 106.06284
_cell_volume 255.04690
_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
Ca1 Ca 0.19113 0.76239 0.31533 1.00000
V1 V 0.10339 0.93185 0.95306 1.00000
V2 V 0.93840 0.95289 0.66799 1.00000
V3 V 0.89707 0.14169 0.37915 1.00000
V4 V 0.62215 0.36642 0.84359 1.00000
V5 V 0.54478 0.58467 0.11611 1.00000
V6 V 0.44561 0.30107 0.55380 1.00000
O1 O 0.18982 0.79974 0.82246 1.00000
O2 O 0.11700 0.94264 0.50844 1.00000
O3 O 0.25214 0.76629 0.09354 1.00000
O4 O 0.75529 0.67737 0.96748 1.00000
O5 O 0.72206 0.61107 0.66773 1.00000
O6 O 0.74439 0.84869 0.25778 1.00000
O7 O 0.37114 0.25498 0.99421 1.00000
O8 O 0.28833 0.25879 0.71227 1.00000
O9 O 0.26598 0.38123 0.38280 1.00000
O10 O 0.84973 0.11836 0.83538 1.00000
O11 O 0.71259 0.11431 0.53269 1.00000
F1 F 0.79455 0.38001 0.22476 1.00000
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