NaS14I
Alexandria ALEXAlex-ID: agm005756249 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_100_spg74
NaS9 S8I NaI
2023-07-24 00:13:15.377302
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756249).
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 agm005756249
data_agm005756249
_cell_length_a 12.55872
_cell_length_b 12.55872
_cell_length_c 12.55872
_cell_angle_alpha 124.04324
_cell_angle_beta 118.40809
_cell_angle_gamma 87.96174
_cell_volume 1369.38488
_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 0.50000 0.00000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
S1 S 0.78061 0.80263 0.97798 1.00000
S2 S 0.21939 0.19737 0.02202 1.00000
S3 S 0.32464 0.30263 0.02202 1.00000
S4 S 0.67536 0.69737 0.97798 1.00000
S5 S 0.22287 0.42507 0.79780 1.00000
S6 S 0.77713 0.57493 0.20220 1.00000
S7 S 0.12727 0.92507 0.20220 1.00000
S8 S 0.87273 0.07493 0.79780 1.00000
S9 S 0.36434 0.52585 0.83849 1.00000
S10 S 0.63566 0.47415 0.16151 1.00000
S11 S 0.18736 0.02585 0.16151 1.00000
S12 S 0.81264 0.97415 0.83849 1.00000
S13 S 0.77982 0.28173 0.13697 1.00000
S14 S 0.22018 0.35716 0.50191 1.00000
S15 S 0.64476 0.78173 0.50191 1.00000
S16 S 0.35524 0.85716 0.13697 1.00000
S17 S 0.22018 0.71827 0.86303 1.00000
S18 S 0.77982 0.64284 0.49809 1.00000
S19 S 0.35524 0.21827 0.49809 1.00000
S20 S 0.64476 0.14284 0.86303 1.00000
S21 S 0.27377 0.77959 0.18419 1.00000
S22 S 0.72623 0.91042 0.50582 1.00000
S23 S 0.09540 0.27959 0.50582 1.00000
S24 S 0.90460 0.41042 0.18419 1.00000
S25 S 0.72623 0.22041 0.81581 1.00000
S26 S 0.27377 0.08958 0.49418 1.00000
S27 S 0.90460 0.72041 0.49418 1.00000
S28 S 0.09540 0.58958 0.81581 1.00000
I1 I 0.92706 0.25000 0.67706 1.00000
I2 I 0.07294 0.75000 0.32294 1.00000
