BaYbMgNbO6
Alexandria ALEXAlex-ID: agm002174872 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_0_spg216
Ba3MgNb2O9 Yb2Nb2O7 Yb2O3 BaO10 MgO
2023-03-26 13:40:35.142271
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002174872).
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 agm002174872
data_agm002174872
_cell_length_a 5.71296
_cell_length_b 5.78689
_cell_length_c 5.72198
_cell_angle_alpha 89.73882
_cell_angle_beta 120.12193
_cell_angle_gamma 120.35395
_cell_volume 133.10352
_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
Mg1 Mg 0.00018 0.99724 0.00236 1.00000
Nb1 Nb 0.00031 0.49830 0.50315 1.00000
Yb1 Yb 0.49762 0.71757 0.27823 1.00000
Ba1 Ba 0.49830 0.24434 0.75041 1.00000
O1 O 0.93156 0.73240 0.69227 1.00000
O2 O 0.89030 0.17775 0.65256 1.00000
O3 O 0.51464 0.31532 0.20881 1.00000
O4 O 0.48025 0.73414 0.85742 1.00000
O5 O 0.11850 0.77601 0.28525 1.00000
O6 O 0.06834 0.30692 0.26953 1.00000
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