Na(TeS3)2
Alexandria ALEXAlex-ID: agm005669592 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2936_spg1
NaS6 TeS2 Na2TeS3
2023-07-08 21:39:58.743569
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669592).
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 agm005669592
data_agm005669592
_cell_length_a 5.05359
_cell_length_b 8.31017
_cell_length_c 9.45707
_cell_angle_alpha 135.39748
_cell_angle_beta 82.70401
_cell_angle_gamma 89.46188
_cell_volume 273.76687
_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 0.03712 0.17879 0.21395 1.00000
Te1 Te 0.39599 0.41338 0.59215 1.00000
Te2 Te 0.59222 0.57941 0.17791 1.00000
S1 S 0.77816 0.00298 0.41209 1.00000
S2 S 0.00109 0.31530 0.89676 1.00000
S3 S 0.74096 0.64049 0.61974 1.00000
S4 S 0.30110 0.24542 0.97687 1.00000
S5 S 0.17859 0.91617 0.29229 1.00000
S6 S 0.97477 0.70806 0.81819 1.00000
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