LiTaNb
Alexandria ALEXAlex-ID: agm005694239 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7210_spg1
Ta2Nb TaNb4 Li
2023-06-17 18:56:00.093387
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694239).
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 agm005694239
data_agm005694239
_cell_length_a 2.79147
_cell_length_b 5.42479
_cell_length_c 7.55242
_cell_angle_alpha 101.31792
_cell_angle_beta 97.53681
_cell_angle_gamma 77.65439
_cell_volume 109.07402
_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 0.36719 0.06598 0.92678 1.00000
Li2 Li 0.86684 0.57389 0.92736 1.00000
Ta1 Ta 0.02558 0.73217 0.58040 1.00000
Ta2 Ta 0.21008 0.90762 0.27339 1.00000
Nb1 Nb 0.69780 0.40524 0.26907 1.00000
Nb2 Nb 0.53785 0.23454 0.58471 1.00000
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