NbGaO4
Alexandria ALEXAlex-ID: agm003211331 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_98_spg12
NbGaO4
2021-12-04 10:14:55.873177
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003211331).
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 agm003211331
data_agm003211331
_cell_length_a 6.63413
_cell_length_b 6.63413
_cell_length_c 6.72540
_cell_angle_alpha 72.82934
_cell_angle_beta 72.82934
_cell_angle_gamma 33.65957
_cell_volume 156.05969
_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
Nb1 Nb 0.10330 0.10330 0.76710 1.00000
Nb2 Nb 0.89670 0.89670 0.23290 1.00000
Ga1 Ga 0.19705 0.19705 0.18403 1.00000
Ga2 Ga 0.80295 0.80295 0.81597 1.00000
O1 O 0.86339 0.86339 0.51677 1.00000
O2 O 0.13661 0.13661 0.48323 1.00000
O3 O 0.94579 0.94579 0.86504 1.00000
O4 O 0.05421 0.05421 0.13496 1.00000
O5 O 0.25830 0.25830 0.85502 1.00000
O6 O 0.74170 0.74170 0.14498 1.00000
O7 O 0.36103 0.36103 0.20429 1.00000
O8 O 0.63897 0.63897 0.79571 1.00000
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