LiUNbO6
Alexandria ALEXAlex-ID: agm005290273 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_867_spg14
LiNbO3 UO3
2024-10-15 18:31:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290273).
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 agm005290273
data_agm005290273
_cell_length_a 6.49314
_cell_length_b 7.62123
_cell_length_c 10.42921
_cell_angle_alpha 79.29756
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 507.11884
_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
Li1 Li 0.00083 0.17918 0.00130 1.00000
Li2 Li 0.49917 0.67918 0.00130 1.00000
Li3 Li 0.99917 0.82082 0.99870 1.00000
Li4 Li 0.50083 0.32082 0.99870 1.00000
U1 U 0.69907 0.57898 0.69311 1.00000
U2 U 0.19907 0.92102 0.30689 1.00000
U3 U 0.30093 0.42102 0.30689 1.00000
U4 U 0.80093 0.07898 0.69311 1.00000
Nb1 Nb 0.24918 0.81977 0.72431 1.00000
Nb2 Nb 0.74918 0.68023 0.27569 1.00000
Nb3 Nb 0.75082 0.18023 0.27569 1.00000
Nb4 Nb 0.25082 0.31977 0.72431 1.00000
O1 O 0.94505 0.78465 0.70335 1.00000
O2 O 0.44505 0.71535 0.29665 1.00000
O3 O 0.05495 0.21535 0.29665 1.00000
O4 O 0.55495 0.28465 0.70335 1.00000
O5 O 0.25075 0.77517 0.90132 1.00000
O6 O 0.24925 0.27517 0.90132 1.00000
O7 O 0.74925 0.22483 0.09868 1.00000
O8 O 0.75075 0.72483 0.09868 1.00000
O9 O 0.83984 0.03356 0.87444 1.00000
O10 O 0.33984 0.46644 0.12556 1.00000
O11 O 0.16016 0.96644 0.12556 1.00000
O12 O 0.66016 0.53356 0.87444 1.00000
O13 O 0.78247 0.12495 0.51321 1.00000
O14 O 0.28247 0.37505 0.48679 1.00000
O15 O 0.21753 0.87505 0.48679 1.00000
O16 O 0.71753 0.62495 0.51321 1.00000
O17 O 0.17178 0.07936 0.68825 1.00000
O18 O 0.67178 0.42064 0.31175 1.00000
O19 O 0.82822 0.92064 0.31175 1.00000
O20 O 0.32822 0.57936 0.68825 1.00000
O21 O 0.95030 0.36982 0.69702 1.00000
O22 O 0.45030 0.13018 0.30298 1.00000
O23 O 0.04970 0.63018 0.30298 1.00000
O24 O 0.54970 0.86982 0.69702 1.00000
