Li2Ta2NbO7
Alexandria ALEXAlex-ID: agm002284530 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_89_spg8
LiTaO3 NbO
2019-01-04 17:53:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284530).
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 agm002284530
data_agm002284530
_cell_length_a 4.13834
_cell_length_b 3.78899
_cell_length_c 9.52412
_cell_angle_alpha 101.75732
_cell_angle_beta 95.68835
_cell_angle_gamma 94.23681
_cell_volume 144.80639
_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 0.76091 0.98555 0.92571 1.00000
Li1 Li 0.26304 0.74799 0.46679 1.00000
Li2 Li 0.78421 0.28498 0.54022 1.00000
O1 O 0.21692 0.63042 0.23656 1.00000
O2 O 0.29798 0.33908 0.58018 1.00000
O3 O 0.22935 0.90593 0.88911 1.00000
O4 O 0.82698 0.25079 0.75323 1.00000
O5 O 0.76389 0.74206 0.43204 1.00000
O6 O 0.72169 0.10116 0.17029 1.00000
O7 O 0.63130 0.50335 0.99365 1.00000
Ta1 Ta 0.66594 0.63162 0.23074 1.00000
Ta2 Ta 0.33771 0.37701 0.78147 1.00000
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