Na(I4Cl3)2
Alexandria ALEXAlex-ID: agm072138348 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_180_spg147
ICl I NaCl
2024-10-12 03:24:41.991422
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072138348).
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 agm072138348
data_agm072138348
_cell_length_a 9.79226
_cell_length_b 10.57086
_cell_length_c 8.52816
_cell_angle_alpha 87.37600
_cell_angle_beta 94.48942
_cell_angle_gamma 54.48370
_cell_volume 711.78433
_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 0.00000 0.00000 0.00000 1.00000
I1 I 0.33126 0.29864 0.44700 1.00000
I2 I 0.66874 0.70136 0.55300 1.00000
I3 I 0.95380 0.70155 0.71691 1.00000
I4 I 0.70717 0.40789 0.65752 1.00000
I5 I 0.39469 0.93457 0.73597 1.00000
I6 I 0.04620 0.29845 0.28309 1.00000
I7 I 0.29283 0.59211 0.34248 1.00000
I8 I 0.60531 0.06543 0.26403 1.00000
Cl1 Cl 0.72908 0.16795 0.74250 1.00000
Cl2 Cl 0.16526 0.13063 0.88133 1.00000
Cl3 Cl 0.17841 0.71597 0.84627 1.00000
Cl4 Cl 0.27092 0.83205 0.25750 1.00000
Cl5 Cl 0.83474 0.86937 0.11867 1.00000
Cl6 Cl 0.82159 0.28403 0.15373 1.00000
Get direct link