BaU2V2O12
Alexandria ALEXAlex-ID: agm005223417 · Space group: Pc (#7)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D12_5_spg7
BaV2O6 UO3
2023-03-30 00:16:06.914483
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223417).
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 agm005223417
data_agm005223417
_cell_length_a 8.33357
_cell_length_b 6.93217
_cell_length_c 10.72039
_cell_angle_alpha 79.58978
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 609.11996
_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 0.95766 0.49563 0.82197 1.00000
Ba2 Ba 0.04234 0.49563 0.32197 1.00000
U1 U 0.76061 0.01247 0.68021 1.00000
U2 U 0.26594 0.99572 0.82174 1.00000
U3 U 0.73406 0.99572 0.32174 1.00000
U4 U 0.23939 0.01247 0.18021 1.00000
V1 V 0.09894 0.87952 0.55527 1.00000
V2 V 0.61099 0.10873 0.95036 1.00000
V3 V 0.38901 0.10873 0.45036 1.00000
V4 V 0.90106 0.87952 0.05527 1.00000
O1 O 0.71907 0.74766 0.70855 1.00000
O2 O 0.20427 0.25410 0.77769 1.00000
O3 O 0.79573 0.25410 0.27769 1.00000
O4 O 0.28093 0.74766 0.20855 1.00000
O5 O 0.19277 0.99613 0.39599 1.00000
O6 O 0.69804 0.96974 0.10787 1.00000
O7 O 0.30196 0.96974 0.60787 1.00000
O8 O 0.80723 0.99613 0.89599 1.00000
O9 O 0.82558 0.27162 0.65937 1.00000
O10 O 0.29749 0.73314 0.86915 1.00000
O11 O 0.70251 0.73314 0.36915 1.00000
O12 O 0.17442 0.27162 0.15937 1.00000
O13 O 0.08923 0.64048 0.55317 1.00000
O14 O 0.66200 0.33970 0.93893 1.00000
O15 O 0.33800 0.33970 0.43893 1.00000
O16 O 0.91077 0.64048 0.05317 1.00000
O17 O 0.03293 0.89594 0.71934 1.00000
O18 O 0.53680 0.07422 0.79112 1.00000
O19 O 0.46320 0.07422 0.29112 1.00000
O20 O 0.96707 0.89594 0.21934 1.00000
O21 O 0.90845 0.98491 0.49674 1.00000
O22 O 0.40415 0.06631 0.00563 1.00000
O23 O 0.59585 0.06631 0.50563 1.00000
O24 O 0.09155 0.98491 0.99674 1.00000
