Na5Li3(TiSe4)2
Alexandria ALEXAlex-ID: agm009484569 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5D8_0_spg15
Na5Li3(TiSe4)2
2025-02-05 13:13:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009484569).
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 agm009484569
data_agm009484569
_cell_length_a 10.56190
_cell_length_b 10.56190
_cell_length_c 12.76023
_cell_angle_alpha 52.94093
_cell_angle_beta 127.05907
_cell_angle_gamma 122.40381
_cell_volume 872.51901
_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
Na1 Na 0.58469 0.38973 0.22836 1.00000
Na2 Na 0.98872 0.98872 0.75000 1.00000
Na3 Na 0.60635 0.90187 0.98127 1.00000
Na4 Na 0.39365 0.09813 0.01873 1.00000
Na5 Na 0.41531 0.61027 0.77164 1.00000
Na6 Na 0.01128 0.01128 0.25000 1.00000
Na7 Na 0.09813 0.39365 0.48127 1.00000
Na8 Na 0.90187 0.60635 0.51873 1.00000
Na9 Na 0.61027 0.41531 0.72836 1.00000
Na10 Na 0.38973 0.58469 0.27164 1.00000
Li1 Li 0.19010 0.80646 0.25675 1.00000
Li2 Li 0.80646 0.19010 0.24325 1.00000
Li3 Li 0.19354 0.80990 0.75675 1.00000
Li4 Li 0.50000 0.00000 0.50000 1.00000
Li5 Li 0.00000 0.50000 0.00000 1.00000
Li6 Li 0.80990 0.19354 0.74325 1.00000
Ti1 Ti 0.15048 0.31987 0.96630 1.00000
Ti2 Ti 0.84952 0.68013 0.03370 1.00000
Ti3 Ti 0.68013 0.84952 0.46630 1.00000
Ti4 Ti 0.31987 0.15048 0.53370 1.00000
Se1 Se 0.57636 0.31642 0.50660 1.00000
Se2 Se 0.88240 0.70864 0.67741 1.00000
Se3 Se 0.42364 0.68358 0.49340 1.00000
Se4 Se 0.24085 0.88085 0.55005 1.00000
Se5 Se 0.89430 0.66480 0.25052 1.00000
Se6 Se 0.31642 0.57636 0.99340 1.00000
Se7 Se 0.75915 0.11915 0.44995 1.00000
Se8 Se 0.70864 0.88240 0.82259 1.00000
Se9 Se 0.66480 0.89430 0.24948 1.00000
Se10 Se 0.33520 0.10570 0.75052 1.00000
Se11 Se 0.11915 0.75915 0.05005 1.00000
Se12 Se 0.88085 0.24085 0.94995 1.00000
Se13 Se 0.11760 0.29136 0.32259 1.00000
Se14 Se 0.29136 0.11760 0.17741 1.00000
Se15 Se 0.68358 0.42364 0.00660 1.00000
Se16 Se 0.10570 0.33520 0.74948 1.00000
