NaIn5I6
Alexandria ALEXAlex-ID: agm006127361 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
InI NaI
2023-09-01 21:20:47.119695
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006127361).
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 agm006127361
data_agm006127361
_cell_length_a 8.50726
_cell_length_b 8.52487
_cell_length_c 8.48821
_cell_angle_alpha 59.85709
_cell_angle_beta 80.38725
_cell_angle_gamma 70.57688
_cell_volume 502.05348
_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
I1 I 0.76246 0.07853 0.31715 1.00000
I2 I 0.23754 0.60432 0.31715 1.00000
I3 I 0.24895 0.23537 1.00000 1.00000
I4 I 0.75105 0.76463 0.00000 1.00000
I5 I 0.76246 0.39568 0.68285 1.00000
I6 I 0.23754 0.92147 0.68285 1.00000
Na1 Na 0.00000 0.00000 0.00000 1.00000
In1 In 0.50000 0.16714 0.66572 1.00000
In2 In 0.00000 0.33312 0.33376 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
In4 In 1.00000 0.66688 0.66624 1.00000
In5 In 0.50000 0.83286 0.33428 1.00000
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