Na6SI2O
Alexandria ALEXAlex-ID: agm071077421 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2679_spg212
Na4I2O Na2S
2024-08-07 06:25:43.353131
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071077421).
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 agm071077421
data_agm071077421
_cell_length_a 11.13221
_cell_length_b 11.13221
_cell_length_c 11.13221
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1379.57062
_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 0.63229 0.61382 0.41868 1.00000
Na2 Na 0.86771 0.38618 0.91868 1.00000
Na3 Na 0.36771 0.11382 0.08132 1.00000
Na4 Na 0.13229 0.88618 0.58132 1.00000
Na5 Na 0.41868 0.63229 0.61382 1.00000
Na6 Na 0.91868 0.86771 0.38618 1.00000
Na7 Na 0.08132 0.36771 0.11382 1.00000
Na8 Na 0.58132 0.13229 0.88618 1.00000
Na9 Na 0.61382 0.41868 0.63229 1.00000
Na10 Na 0.38618 0.91868 0.86771 1.00000
Na11 Na 0.11382 0.08132 0.36771 1.00000
Na12 Na 0.88618 0.58132 0.13229 1.00000
Na13 Na 0.86382 0.38229 0.33132 1.00000
Na14 Na 0.63618 0.61771 0.83132 1.00000
Na15 Na 0.36382 0.11771 0.66868 1.00000
Na16 Na 0.13618 0.88229 0.16868 1.00000
Na17 Na 0.88229 0.16868 0.13618 1.00000
Na18 Na 0.11771 0.66868 0.36382 1.00000
Na19 Na 0.61771 0.83132 0.63618 1.00000
Na20 Na 0.38229 0.33132 0.86382 1.00000
Na21 Na 0.66868 0.36382 0.11771 1.00000
Na22 Na 0.16868 0.13618 0.88229 1.00000
Na23 Na 0.33132 0.86382 0.38229 1.00000
Na24 Na 0.83132 0.63618 0.61771 1.00000
S1 S 0.12500 0.12500 0.12500 1.00000
S2 S 0.37500 0.87500 0.62500 1.00000
S3 S 0.87500 0.62500 0.37500 1.00000
S4 S 0.62500 0.37500 0.87500 1.00000
I1 I 0.82379 0.82379 0.82379 1.00000
I2 I 0.67621 0.17621 0.32379 1.00000
I3 I 0.17621 0.32379 0.67621 1.00000
I4 I 0.32379 0.67621 0.17621 1.00000
I5 I 0.07379 0.57379 0.92621 1.00000
I6 I 0.42621 0.42621 0.42621 1.00000
I7 I 0.57379 0.92621 0.07379 1.00000
I8 I 0.92621 0.07379 0.57379 1.00000
O1 O 0.62500 0.62500 0.62500 1.00000
O2 O 0.87500 0.37500 0.12500 1.00000
O3 O 0.37500 0.12500 0.87500 1.00000
O4 O 0.12500 0.87500 0.37500 1.00000
