Na3Si2S7
Alexandria ALEXAlex-ID: agm101445149 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_804_spg1
NaS6 Na6Si2S7 Na2Si2S5
2025-05-17 04:30:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101445149).
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
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# CIF generated by HEAS from Alexandria entry agm101445149
data_agm101445149
_cell_length_a 7.08663
_cell_length_b 7.14505
_cell_length_c 8.50829
_cell_angle_alpha 79.08285
_cell_angle_beta 84.15667
_cell_angle_gamma 48.30263
_cell_volume 315.68025
_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 0.11435 0.89047 0.90549 1.00000
Na2 Na 0.36790 0.24340 0.37922 1.00000
Na3 Na 0.75987 0.57692 0.64295 1.00000
Si1 Si 0.69924 0.74425 0.16607 1.00000
Si2 Si 0.48366 0.10043 0.86208 1.00000
S1 S 0.51511 0.50357 0.43756 1.00000
S2 S 0.87119 0.75244 0.34095 1.00000
S3 S 0.31550 0.09328 0.09714 1.00000
S4 S 0.67900 0.44290 0.22411 1.00000
S5 S 0.29259 0.09790 0.69117 1.00000
S6 S 0.55056 0.34793 0.82508 1.00000
S7 S 0.85101 0.70650 0.92819 1.00000
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