Na12LiIn6
Alexandria ALEXAlex-ID: agm006109596 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_24_spg148
Na2In Li3In2 Na
2023-08-25 23:00:43.056492
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006109596).
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 agm006109596
data_agm006109596
_cell_length_a 8.18994
_cell_length_b 8.18994
_cell_length_c 8.18994
_cell_angle_alpha 87.57465
_cell_angle_beta 87.57466
_cell_angle_gamma 87.57465
_cell_volume 547.90532
_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 0.57623 0.19040 0.47946 1.00000
Na2 Na 0.19040 0.47946 0.57623 1.00000
Na3 Na 0.47946 0.57623 0.19040 1.00000
Na4 Na 0.42377 0.80959 0.52054 1.00000
Na5 Na 0.80959 0.52054 0.42377 1.00000
Na6 Na 0.52054 0.42377 0.80959 1.00000
Na7 Na 0.96356 0.85022 0.61768 1.00000
Na8 Na 0.38232 0.03644 0.14978 1.00000
Na9 Na 0.14978 0.38232 0.03644 1.00000
Na10 Na 0.03644 0.14978 0.38232 1.00000
Na11 Na 0.61768 0.96356 0.85022 1.00000
Na12 Na 0.85022 0.61768 0.96356 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
In1 In 0.24830 0.11042 0.74795 1.00000
In2 In 0.88958 0.25205 0.75170 1.00000
In3 In 0.25205 0.75170 0.88958 1.00000
In4 In 0.75170 0.88958 0.25205 1.00000
In5 In 0.11042 0.74795 0.24830 1.00000
In6 In 0.74795 0.24830 0.11042 1.00000
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