Na8SI4
Alexandria ALEXAlex-ID: agm097345558 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_2126_spg6
Na2S Na NaI
2025-06-17 00:27:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097345558).
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 agm097345558
data_agm097345558
_cell_length_a 5.20409
_cell_length_b 8.22665
_cell_length_c 11.44200
_cell_angle_alpha 110.46569
_cell_angle_beta 92.32202
_cell_angle_gamma 96.97286
_cell_volume 453.72749
_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 0.04552 0.10585 0.03035 1.00000
Na2 Na 0.61139 0.71413 0.95513 1.00000
Na3 Na 0.70720 0.75004 0.43882 1.00000
Na4 Na 0.67356 0.06090 0.27172 1.00000
Na5 Na 0.47285 0.04061 0.79578 1.00000
Na6 Na 0.05573 0.38286 0.61498 1.00000
Na7 Na 0.60227 0.41350 0.13685 1.00000
Na8 Na 0.14646 0.73301 0.20044 1.00000
S1 S 0.53462 0.05576 0.03737 1.00000
I1 I 0.90426 0.77071 0.71267 1.00000
I2 I 0.11399 0.41437 0.90989 1.00000
I3 I 0.12308 0.41653 0.33983 1.00000
I4 I 0.50906 0.14174 0.55616 1.00000
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