NaInCl3
Alexandria ALEXAlex-ID: agm005752748 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8438_spg14
InCl2 In7Cl9 Na3InCl6
2023-07-04 20:53:05.953193
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752748).
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 agm005752748
data_agm005752748
_cell_length_a 6.64543
_cell_length_b 7.17220
_cell_length_c 14.90260
_cell_angle_alpha 90.00000
_cell_angle_beta 80.52830
_cell_angle_gamma 90.00000
_cell_volume 700.60912
_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 0.93699 0.59114 0.24708 1.00000
Na2 Na 0.56301 0.09114 0.25292 1.00000
Na3 Na 0.06301 0.40886 0.75292 1.00000
Na4 Na 0.43699 0.90886 0.74708 1.00000
In1 In 0.57067 0.51167 0.08217 1.00000
In2 In 0.92933 0.01167 0.41783 1.00000
In3 In 0.42933 0.48833 0.91783 1.00000
In4 In 0.07067 0.98833 0.58217 1.00000
Cl1 Cl 0.22050 0.69555 0.62515 1.00000
Cl2 Cl 0.27950 0.19555 0.87485 1.00000
Cl3 Cl 0.77950 0.30445 0.37485 1.00000
Cl4 Cl 0.72050 0.80445 0.12515 1.00000
Cl5 Cl 0.82994 0.07761 0.71984 1.00000
Cl6 Cl 0.67006 0.57761 0.78016 1.00000
Cl7 Cl 0.17006 0.92239 0.28016 1.00000
Cl8 Cl 0.32994 0.42239 0.21984 1.00000
Cl9 Cl 0.65435 0.80895 0.38462 1.00000
Cl10 Cl 0.84565 0.30895 0.11538 1.00000
Cl11 Cl 0.34565 0.19105 0.61538 1.00000
Cl12 Cl 0.15435 0.69105 0.88462 1.00000
