HfV3O9
Alexandria ALEXAlex-ID: agm005998757 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_33_spg9
HfV2O7 VO2
2023-08-10 08:56:53.839063
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998757).
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 agm005998757
data_agm005998757
_cell_length_a 7.24526
_cell_length_b 8.28954
_cell_length_c 9.34924
_cell_angle_alpha 74.17356
_cell_angle_beta 67.20232
_cell_angle_gamma 64.08661
_cell_volume 461.96799
_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
Hf1 Hf 0.00952 0.50049 0.99524 1.00000
Hf2 Hf 0.49475 0.00049 0.49524 1.00000
V1 V 0.78474 0.56421 0.67789 1.00000
V2 V 0.97317 0.06421 0.17789 1.00000
V3 V 0.01436 0.94564 0.82213 1.00000
V4 V 0.21786 0.44564 0.32213 1.00000
V5 V 0.54775 0.24673 0.73999 1.00000
V6 V 0.46553 0.74673 0.23999 1.00000
O1 O 0.34206 0.21457 0.34728 1.00000
O2 O 0.09609 0.71457 0.84728 1.00000
O3 O 0.31256 0.31797 0.89155 1.00000
O4 O 0.47792 0.81797 0.39155 1.00000
O5 O 0.19087 0.01746 0.66104 1.00000
O6 O 0.13062 0.51746 0.16104 1.00000
O7 O 0.71262 0.69430 0.09741 1.00000
O8 O 0.49567 0.19430 0.59741 1.00000
O9 O 0.79101 0.98587 0.33547 1.00000
O10 O 0.88766 0.48587 0.83547 1.00000
O11 O 0.62921 0.79246 0.64721 1.00000
O12 O 0.93112 0.29246 0.14721 1.00000
O13 O 0.40356 0.54751 0.30285 1.00000
O14 O 0.74608 0.04751 0.80285 1.00000
O15 O 0.65059 0.41633 0.67046 1.00000
O16 O 0.26262 0.91634 0.17046 1.00000
O17 O 0.99071 0.01395 0.98934 1.00000
O18 O 0.00600 0.51395 0.48934 1.00000
