BaV4O9
Alexandria ALEXAlex-ID: agm005267718 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C9_30_spg13
BaV8O16 Ba2V2O7 BaV3O8
2023-05-12 05:27:47.199462
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267718).
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 agm005267718
data_agm005267718
_cell_length_a 5.09286
_cell_length_b 7.90251
_cell_length_c 9.57869
_cell_angle_alpha 68.40287
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 358.44316
_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 0.67066 0.00000 0.75000 1.00000
Ba2 Ba 0.32934 0.00000 0.25000 1.00000
V1 V 0.25774 0.30690 0.84696 1.00000
V2 V 0.25774 0.69310 0.65304 1.00000
V3 V 0.74226 0.69310 0.15304 1.00000
V4 V 0.74226 0.30690 0.34696 1.00000
V5 V 0.75695 0.44771 0.94488 1.00000
V6 V 0.75695 0.55229 0.55512 1.00000
V7 V 0.24305 0.55229 0.05512 1.00000
V8 V 0.24305 0.44771 0.44488 1.00000
O1 O 0.97612 0.50000 0.75000 1.00000
O2 O 0.02388 0.50000 0.25000 1.00000
O3 O 0.09710 0.32556 0.02532 1.00000
O4 O 0.09710 0.67444 0.47468 1.00000
O5 O 0.90290 0.67444 0.97468 1.00000
O6 O 0.90290 0.32556 0.52532 1.00000
O7 O 0.57741 0.41264 0.14906 1.00000
O8 O 0.57741 0.58736 0.35094 1.00000
O9 O 0.42259 0.58736 0.85094 1.00000
O10 O 0.42259 0.41264 0.64906 1.00000
O11 O 0.87306 0.11854 0.33931 1.00000
O12 O 0.87306 0.88146 0.16069 1.00000
O13 O 0.12694 0.88146 0.66069 1.00000
O14 O 0.12694 0.11854 0.83931 1.00000
O15 O 0.43496 0.22990 0.43551 1.00000
O16 O 0.43496 0.77010 0.06449 1.00000
O17 O 0.56504 0.77010 0.56449 1.00000
O18 O 0.56504 0.22990 0.93551 1.00000
