Na5(LiTl6)2
Alexandria ALEXAlex-ID: agm005646368 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_135_spg12
LiTl NaTl2
2023-06-25 23:03:20.887667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646368).
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 agm005646368
data_agm005646368
_cell_length_a 9.14735
_cell_length_b 9.14735
_cell_length_c 8.75886
_cell_angle_alpha 104.10973
_cell_angle_beta 115.93152
_cell_angle_gamma 110.35582
_cell_volume 545.58609
_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 0.66018 0.26857 0.92876 1.00000
Na2 Na 0.03320 0.28367 0.31687 1.00000
Na3 Na 0.50000 0.00000 0.50000 1.00000
Na4 Na 0.96680 0.71633 0.68313 1.00000
Na5 Na 0.33982 0.73143 0.07124 1.00000
Li1 Li 0.24727 0.24727 0.00000 1.00000
Li2 Li 0.75273 0.75273 1.00000 1.00000
Tl1 Tl 0.83323 0.00013 0.83336 1.00000
Tl2 Tl 0.56227 0.39077 0.59155 1.00000
Tl3 Tl 0.20079 0.02928 0.59155 1.00000
Tl4 Tl 0.05047 0.64237 0.22602 1.00000
Tl5 Tl 0.58364 0.17555 0.22602 1.00000
Tl6 Tl 0.66339 0.55630 0.21969 1.00000
Tl7 Tl 0.33661 0.44370 0.78031 1.00000
Tl8 Tl 0.94953 0.35763 0.77398 1.00000
Tl9 Tl 0.41636 0.82445 0.77398 1.00000
Tl10 Tl 0.43773 0.60923 0.40845 1.00000
Tl11 Tl 0.79921 0.97072 0.40845 1.00000
Tl12 Tl 0.16677 0.99987 0.16664 1.00000
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