Na4I12Cl
Alexandria ALEXAlex-ID: agm099607779 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_633_spg1
NaI I NaCl
2025-04-22 09:42:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099607779).
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 agm099607779
data_agm099607779
_cell_length_a 5.41419
_cell_length_b 12.58162
_cell_length_c 13.29757
_cell_angle_alpha 100.48967
_cell_angle_beta 96.83050
_cell_angle_gamma 89.24593
_cell_volume 884.32709
_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 0.12041 0.83460 0.02039 1.00000
Na2 Na 0.12499 0.91697 0.65347 1.00000
Na3 Na 0.54966 0.62349 0.79407 1.00000
Na4 Na 0.97520 0.35986 0.51459 1.00000
I1 I 0.25137 0.90904 0.40174 1.00000
I2 I 0.60033 0.03425 0.82053 1.00000
I3 I 0.54947 0.64242 0.04729 1.00000
I4 I 0.48106 0.50287 0.56084 1.00000
I5 I 0.30290 0.44084 0.88891 1.00000
I6 I 0.66467 0.07429 0.60701 1.00000
I7 I 0.60059 0.99109 0.02592 1.00000
I8 I 0.37209 0.71095 0.47999 1.00000
I9 I 0.23511 0.19255 0.34243 1.00000
I10 I 0.00699 0.28334 0.73472 1.00000
I11 I 0.88706 0.78062 0.21575 1.00000
I12 I 0.04156 0.74661 0.78542 1.00000
Cl1 Cl 0.73657 0.20622 0.35694 1.00000
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