VGaO3
Alexandria ALEXAlex-ID: agm060171503 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_59_spg15
VGaO3
2024-12-20 01:46:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060171503).
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 agm060171503
data_agm060171503
_cell_length_a 6.58209
_cell_length_b 6.58209
_cell_length_c 5.33358
_cell_angle_alpha 83.30871
_cell_angle_beta 96.69129
_cell_angle_gamma 94.91357
_cell_volume 227.32457
_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 0.73130 0.73130 0.75000 1.00000
V2 V 0.26870 0.26870 0.25000 1.00000
V3 V 0.09261 0.09261 0.75000 1.00000
V4 V 0.90739 0.90739 0.25000 1.00000
Ga1 Ga 0.40204 0.78528 0.19679 1.00000
Ga2 Ga 0.78528 0.40204 0.30321 1.00000
Ga3 Ga 0.59796 0.21472 0.80321 1.00000
Ga4 Ga 0.21472 0.59796 0.69679 1.00000
O1 O 0.19906 0.97711 0.12337 1.00000
O2 O 0.97711 0.19906 0.37663 1.00000
O3 O 0.80094 0.02289 0.87663 1.00000
O4 O 0.02289 0.80094 0.62337 1.00000
O5 O 0.64106 0.86055 0.39328 1.00000
O6 O 0.86055 0.64106 0.10672 1.00000
O7 O 0.35894 0.13945 0.60672 1.00000
O8 O 0.13945 0.35894 0.89328 1.00000
O9 O 0.28216 0.55286 0.37644 1.00000
O10 O 0.55286 0.28216 0.12356 1.00000
O11 O 0.71784 0.44714 0.62356 1.00000
O12 O 0.44714 0.71784 0.87644 1.00000
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