ZrV3O9
Alexandria ALEXAlex-ID: agm005998769 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_33_spg9
VO2 ZrV2O7
2023-08-10 09:24:41.138070
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998769).
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 agm005998769
data_agm005998769
_cell_length_a 7.29441
_cell_length_b 8.34161
_cell_length_c 9.41136
_cell_angle_alpha 74.24485
_cell_angle_beta 67.19896
_cell_angle_gamma 64.07267
_cell_volume 471.15818
_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
Zr1 Zr 0.00916 0.49997 0.99508 1.00000
Zr2 Zr 0.49578 0.99997 0.49508 1.00000
V1 V 0.78612 0.56235 0.67685 1.00000
V2 V 0.97468 0.06235 0.17685 1.00000
V3 V 0.01291 0.94708 0.82291 1.00000
V4 V 0.21710 0.44708 0.32291 1.00000
V5 V 0.55048 0.24686 0.73973 1.00000
V6 V 0.46294 0.74686 0.23973 1.00000
O1 O 0.34118 0.21762 0.34663 1.00000
O2 O 0.09457 0.71762 0.84663 1.00000
O3 O 0.31696 0.31784 0.89050 1.00000
O4 O 0.47470 0.81784 0.39050 1.00000
O5 O 0.18838 0.01868 0.66379 1.00000
O6 O 0.12915 0.51868 0.16379 1.00000
O7 O 0.70840 0.69542 0.09818 1.00000
O8 O 0.49800 0.19542 0.59818 1.00000
O9 O 0.79413 0.98436 0.33377 1.00000
O10 O 0.88775 0.48436 0.83377 1.00000
O11 O 0.62963 0.78908 0.64789 1.00000
O12 O 0.93341 0.28908 0.14789 1.00000
O13 O 0.40194 0.54870 0.30242 1.00000
O14 O 0.74694 0.04870 0.80242 1.00000
O15 O 0.65310 0.41528 0.67015 1.00000
O16 O 0.26146 0.91528 0.17015 1.00000
O17 O 0.98886 0.01427 0.98994 1.00000
O18 O 0.00693 0.51427 0.48994 1.00000
