Ba2V3O9
Alexandria ALEXAlex-ID: agm005607251 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_252_spg12
BaV8O16 Ba2V2O7 BaV3O8
2023-06-14 10:26:14.476143
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607251).
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 agm005607251
data_agm005607251
_cell_length_a 8.27522
_cell_length_b 8.32645
_cell_length_c 8.32645
_cell_angle_alpha 115.01394
_cell_angle_beta 105.28389
_cell_angle_gamma 105.28389
_cell_volume 453.01041
_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
Ba1 Ba 0.21245 0.57687 0.25590 1.00000
Ba2 Ba 0.78755 0.74410 0.42313 1.00000
Ba3 Ba 0.78755 0.42313 0.74410 1.00000
Ba4 Ba 0.21245 0.25590 0.57687 1.00000
V1 V 0.34706 0.15105 0.15105 1.00000
V2 V 0.65294 0.84895 0.84895 1.00000
V3 V 0.68902 0.05809 0.28100 1.00000
V4 V 0.31098 0.71900 0.94191 1.00000
V5 V 0.31098 0.94191 0.71900 1.00000
V6 V 0.68902 0.28100 0.05809 1.00000
O1 O 0.50000 0.19159 0.80841 1.00000
O2 O 0.15290 0.49860 0.89083 1.00000
O3 O 0.15290 0.89083 0.49860 1.00000
O4 O 0.84710 0.50140 0.10917 1.00000
O5 O 0.74803 0.71571 0.71571 1.00000
O6 O 0.25197 0.28429 0.28429 1.00000
O7 O 0.54288 0.36524 0.17834 1.00000
O8 O 0.45712 0.82166 0.63476 1.00000
O9 O 0.45712 0.63476 0.82166 1.00000
O10 O 0.54288 0.17834 0.36524 1.00000
O11 O 0.18327 0.72252 0.72252 1.00000
O12 O 0.77197 0.91573 0.10264 1.00000
O13 O 0.77197 0.10264 0.91573 1.00000
O14 O 0.22803 0.08427 0.89736 1.00000
O15 O 0.22803 0.89736 0.08427 1.00000
O16 O 0.50000 0.80841 0.19159 1.00000
O17 O 0.81673 0.27748 0.27748 1.00000
O18 O 0.84710 0.10917 0.50140 1.00000
