Na2S4Cl
Alexandria ALEXAlex-ID: agm096138213 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2144_spg5
Na2S5 NaS6 NaCl
2025-04-12 05:42:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096138213).
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 agm096138213
data_agm096138213
_cell_length_a 4.36721
_cell_length_b 6.69738
_cell_length_c 9.66031
_cell_angle_alpha 69.48016
_cell_angle_beta 116.36736
_cell_angle_gamma 79.86311
_cell_volume 217.78685
_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 0.96833 0.79037 0.97920 1.00000
Na2 Na 0.17058 0.41995 0.62017 1.00000
S1 S 0.42720 0.46021 0.34772 1.00000
S2 S 0.38513 0.99124 0.55881 1.00000
S3 S 0.53810 0.13798 0.38166 1.00000
S4 S 0.68475 0.64865 0.70369 1.00000
Cl1 Cl 0.32592 0.05162 0.90871 1.00000
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