VGa2O5
Alexandria ALEXAlex-ID: agm003274875 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_212_spg9
Ga2O3 VO2
2022-01-14 01:34:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003274875).
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
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# CIF generated by HEAS from Alexandria entry agm003274875
data_agm003274875
_cell_length_a 5.05166
_cell_length_b 5.62024
_cell_length_c 6.98763
_cell_angle_alpha 108.19299
_cell_angle_beta 90.00000
_cell_angle_gamma 116.70625
_cell_volume 166.04906
_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
V1 V 0.00000 0.00000 0.50000 1.00000
V2 V 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.63355 0.27259 0.72822 1.00000
Ga2 Ga 0.63904 0.27259 0.22822 1.00000
Ga3 Ga 0.36096 0.72741 0.77178 1.00000
Ga4 Ga 0.36645 0.72741 0.27178 1.00000
O1 O 0.79800 0.00000 0.75000 1.00000
O2 O 0.20200 0.00000 0.25000 1.00000
O3 O 0.42271 0.17686 0.95456 1.00000
O4 O 0.75415 0.17686 0.45456 1.00000
O5 O 0.24585 0.82314 0.54544 1.00000
O6 O 0.57729 0.82314 0.04544 1.00000
O7 O 0.33074 0.36225 0.64658 1.00000
O8 O 0.96850 0.63775 0.85342 1.00000
O9 O 0.03150 0.36225 0.14658 1.00000
O10 O 0.66926 0.63775 0.35342 1.00000
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